DS08210767

CAT: 0127-BUP05545-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP05545-02Size:10 mg

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CAS Number

2376334-75-5

Purity

=98%

Smiles

CC1(C)N=C(C2CCCCC2)c2ccc(cc2N(c2ccc(NCCNC3CCOCC3)cc2)C1=O)C#N

Chemical Information

5-Cyclohexyl-3,3-dimethyl-1-[4-[2-(oxan-4-ylamino)ethylamino]phenyl]-2-oxo-1,4-benzodiazepine-8-carbonitrile

CAS Number	2376334-75-5
PubChem CID	139035050
IUPAC Name	5-cyclohexyl-3,3-dimethyl-1-[4-[2-(oxan-4-ylamino)ethylamino]phenyl]-2-oxo-1,4-benzodiazepine-8-carbonitrile
Molecular Formula	C31H39N5O2
Molecular Weight	513.7
XLogP	4.8
Topological Polar Surface Area	89.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	38
Formal Charge	0
Complexity	874

SMILES

CC1(C(=O)N(C2=C(C=CC(=C2)C#N)C(=N1)C3CCCCC3)C4=CC=C(C=C4)NCCNC5CCOCC5)C

InChI

InChI=1S/C31H39N5O2/c1-31(2)30(37)36(26-11-9-24(10-12-26)33-16-17-34-25-14-18-38-19-15-25)28-20-22(21-32)8-13-27(28)29(35-31)23-6-4-3-5-7-23/h8-13,20,23,25,33-34H,3-7,14-19H2,1-2H3

InChIKey

SOYFWNNFRLABJC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2376334-75-5

CID: 139035050

Formula: C31H39N5O2

MW: 513.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	513.7
XLogP3	4.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	513.31037550
Monoisotopic Mass	513.31037550
Topological Polar Surface Area	89.8 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	874
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
T11101-01	DS08210767

DS08210767

Chemical Information

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