(3S)-3-amino-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one

C25H26ClFN4O2 — CID 70124868

IUPAC(3S)-3-amino-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
SMILESN[C@H]1N=C(c2ccccc2F)c2cccc(Cl)c2N(CC(=O)N2CC3CCC(CC3)C2)C1=O
InChIInChI=1S/C25H26ClFN4O2/c26-19-6-3-5-18-22(17-4-1-2-7-20(17)27)29-24(28)25(33)31(23(18)19)14-21(32)30-12-15-8-9-16(13-30)11-10-15/h1-7,15-16,24H,8-14,28H2/t15?,16?,24-/m0/s1
InChIKeyPWBGARJSZVKVNE-WLNDFMDLSA-N
MW468.96 g/mol
LogP3.60
Rot. Bonds3

About (3S)-3-amino-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one

(3S)-3-amino-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 70124868) has the molecular formula C25H26ClFN4O2 and a molecular weight of 468.96 g/mol. Its IUPAC name is (3S)-3-amino-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
PubChem CID70124868
Molecular FormulaC25H26ClFN4O2
Molecular Weight468.96 g/mol
Exact Mass468.17
IUPAC Name(3S)-3-amino-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
SMILESN[C@H]1N=C(c2ccccc2F)c2cccc(Cl)c2N(CC(=O)N2CC3CCC(CC3)C2)C1=O
InChIInChI=1S/C25H26ClFN4O2/c26-19-6-3-5-18-22(17-4-1-2-7-20(17)27)29-24(28)25(33)31(23(18)19)14-21(32)30-12-15-8-9-16(13-30)11-10-15/h1-7,15-16,24H,8-14,28H2/t15?,16?,24-/m0/s1
InChIKeyPWBGARJSZVKVNE-WLNDFMDLSA-N
XLogP3.60
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-amino-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-amino-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one (CID 70124868) is (3S)-3-amino-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-amino-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-amino-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one is N[C@H]1N=C(c2ccccc2F)c2cccc(Cl)c2N(CC(=O)N2CC3CCC(CC3)C2)C1=O.
What is the InChIKey of (3S)-3-amino-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is PWBGARJSZVKVNE-WLNDFMDLSA-N. The full InChI is InChI=1S/C25H26ClFN4O2/c26-19-6-3-5-18-22(17-4-1-2-7-20(17)27)29-24(28)25(33)31(23(18)19)14-21(32)30-12-15-8-9-16(13-30)11-10-15/h1-7,15-16,24H,8-14,28H2/t15?,16?,24-/m0/s1.
What are the key properties of (3S)-3-amino-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one?
(3S)-3-amino-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 468.96 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 70124868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).