5-[(3-chlorophenyl)methyl]-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one

C29H27ClFN5O — CID 155354943

IUPAC5-[(3-chlorophenyl)methyl]-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCN1CCC(n2cc(-c3ccc4c(c3)C(=O)N(Cc3cccc(Cl)c3)c3cc(F)ccc3N4)cn2)CC1
InChIInChI=1S/C29H27ClFN5O/c1-34-11-9-24(10-12-34)36-18-21(16-32-36)20-5-7-26-25(14-20)29(37)35(17-19-3-2-4-22(30)13-19)28-15-23(31)6-8-27(28)33-26/h2-8,13-16,18,24,33H,9-12,17H2,1H3
InChIKeyXPAZNAABBJKCRN-UHFFFAOYSA-N
MW516.02 g/mol
LogP6.51
Rot. Bonds4

About 5-[(3-chlorophenyl)methyl]-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one

5-[(3-chlorophenyl)methyl]-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 155354943) has the molecular formula C29H27ClFN5O and a molecular weight of 516.02 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID155354943
Molecular FormulaC29H27ClFN5O
Molecular Weight516.02 g/mol
Exact Mass515.19
IUPAC Name5-[(3-chlorophenyl)methyl]-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCN1CCC(n2cc(-c3ccc4c(c3)C(=O)N(Cc3cccc(Cl)c3)c3cc(F)ccc3N4)cn2)CC1
InChIInChI=1S/C29H27ClFN5O/c1-34-11-9-24(10-12-34)36-18-21(16-32-36)20-5-7-26-25(14-20)29(37)35(17-19-3-2-4-22(30)13-19)28-15-23(31)6-8-27(28)33-26/h2-8,13-16,18,24,33H,9-12,17H2,1H3
InChIKeyXPAZNAABBJKCRN-UHFFFAOYSA-N
XLogP6.51
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.02
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one (CID 155354943) is 5-[(3-chlorophenyl)methyl]-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one is CN1CCC(n2cc(-c3ccc4c(c3)C(=O)N(Cc3cccc(Cl)c3)c3cc(F)ccc3N4)cn2)CC1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is XPAZNAABBJKCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O/c1-34-11-9-24(10-12-34)36-18-21(16-32-36)20-5-7-26-25(14-20)29(37)35(17-19-3-2-4-22(30)13-19)28-15-23(31)6-8-27(28)33-26/h2-8,13-16,18,24,33H,9-12,17H2,1H3.
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one?
5-[(3-chlorophenyl)methyl]-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 516.02 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-fluoro-8-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 155354943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).