(5S)-7-fluoro-4-(2-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C23H18FN3O4 — CID 2160151

IUPAC(5S)-7-fluoro-4-(2-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1c(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@@H]2c2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H18FN3O4/c1-14-17(8-5-9-20(14)27(30)31)23(29)26-13-21(28)25-19-11-10-16(24)12-18(19)22(26)15-6-3-2-4-7-15/h2-12,22H,13H2,1H3,(H,25,28)/t22-/m0/s1
InChIKeyFHALYJLLGZRIEE-QFIPXVFZSA-N
MW419.41 g/mol
LogP4.23
Rot. Bonds3

About (5S)-7-fluoro-4-(2-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5S)-7-fluoro-4-(2-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2160151) has the molecular formula C23H18FN3O4 and a molecular weight of 419.41 g/mol. Its IUPAC name is (5S)-7-fluoro-4-(2-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-fluoro-4-(2-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2160151
Molecular FormulaC23H18FN3O4
Molecular Weight419.41 g/mol
Exact Mass419.13
IUPAC Name(5S)-7-fluoro-4-(2-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1c(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@@H]2c2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H18FN3O4/c1-14-17(8-5-9-20(14)27(30)31)23(29)26-13-21(28)25-19-11-10-16(24)12-18(19)22(26)15-6-3-2-4-7-15/h2-12,22H,13H2,1H3,(H,25,28)/t22-/m0/s1
InChIKeyFHALYJLLGZRIEE-QFIPXVFZSA-N
XLogP4.23
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-fluoro-4-(2-methoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4229379
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160117
(5S)-4-(5-chloro-2-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2134033
(5R)-7-fluoro-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160090
4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3460460
7-fluoro-4-(3-fluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5073728
(5R)-7-fluoro-4-(3-fluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050759
(5R)-4-acetyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756220
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160113
(5S)-7-fluoro-4-(2-methylpropanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 756226
(5R)-4-(2,4-dimethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160184
4-benzoyl-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4604010

Frequently Asked Questions

What is the IUPAC name of (5S)-7-fluoro-4-(2-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-fluoro-4-(2-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2160151) is (5S)-7-fluoro-4-(2-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-fluoro-4-(2-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-fluoro-4-(2-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1c(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@@H]2c2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of (5S)-7-fluoro-4-(2-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is FHALYJLLGZRIEE-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H18FN3O4/c1-14-17(8-5-9-20(14)27(30)31)23(29)26-13-21(28)25-19-11-10-16(24)12-18(19)22(26)15-6-3-2-4-7-15/h2-12,22H,13H2,1H3,(H,25,28)/t22-/m0/s1.
What are the key properties of (5S)-7-fluoro-4-(2-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-fluoro-4-(2-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 419.41 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-fluoro-4-(2-methyl-3-nitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2160151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).