N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide

C25H19FN4O2 — CID 14208225

IUPACN-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C25H19FN4O2/c1-30-21-13-7-4-10-17(21)22(16-9-3-5-11-18(16)26)28-23(25(30)32)29-24(31)20-14-15-8-2-6-12-19(15)27-20/h2-14,23,27H,1H3,(H,29,31)/t23-/m1/s1
InChIKeyNIQAYAGJQYCQNK-HSZRJFAPSA-N
MW426.45 g/mol
LogP3.88
Rot. Bonds3

About N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide

N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide (PubChem CID 14208225) has the molecular formula C25H19FN4O2 and a molecular weight of 426.45 g/mol. Its IUPAC name is N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
PubChem CID14208225
Molecular FormulaC25H19FN4O2
Molecular Weight426.45 g/mol
Exact Mass426.15
IUPAC NameN-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C25H19FN4O2/c1-30-21-13-7-4-10-17(21)22(16-9-3-5-11-18(16)26)28-23(25(30)32)29-24(31)20-14-15-8-2-6-12-19(15)27-20/h2-14,23,27H,1H3,(H,29,31)/t23-/m1/s1
InChIKeyNIQAYAGJQYCQNK-HSZRJFAPSA-N
XLogP3.88
TPSA77.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide (CID 14208225) is N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
The InChIKey is NIQAYAGJQYCQNK-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H19FN4O2/c1-30-21-13-7-4-10-17(21)22(16-9-3-5-11-18(16)26)28-23(25(30)32)29-24(31)20-14-15-8-2-6-12-19(15)27-20/h2-14,23,27H,1H3,(H,29,31)/t23-/m1/s1.
What are the key properties of N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 14208225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).