Antitubercular agent-41

CAT: 0127-BUP04667-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP04667-02Size:10 mg

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CAS Number

901032-23-3

Purity

=98%

Smiles

C(=O)(C1=CC=2C(=NC=3C(C2)=CC(OC)=CC3)O1)N4CCN(CC4)C5=CC=C(F)C=C5

Chemical Information

Antitubercular agent-41

CAS Number	901032-23-3
PubChem CID	20853843
IUPAC Name	[4-(4-fluorophenyl)piperazin-1-yl]-(6-methoxyfuro[2,3-b]quinolin-2-yl)methanone
Molecular Formula	C23H20FN3O3
Molecular Weight	405.4
XLogP	4.4
Topological Polar Surface Area	58.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	30
Formal Charge	0
Complexity	607

SMILES

COC1=CC2=CC3=C(N=C2C=C1)OC(=C3)C(=O)N4CCN(CC4)C5=CC=C(C=C5)F

InChI

InChI=1S/C23H20FN3O3/c1-29-19-6-7-20-15(13-19)12-16-14-21(30-22(16)25-20)23(28)27-10-8-26(9-11-27)18-4-2-17(24)3-5-18/h2-7,12-14H,8-11H2,1H3

InChIKey

LVHSQRZDLFKDQX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 901032-23-3

CID: 20853843

Formula: C23H20FN3O3

MW: 405.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	405.4
XLogP3	4.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	405.14886967
Monoisotopic Mass	405.14886967
Topological Polar Surface Area	58.8 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	607
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