(5S)-7-bromo-4-(2,4-dinitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C22H15BrN4O6 — CID 42066966

IUPAC(5S)-7-bromo-4-(2,4-dinitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C22H15BrN4O6/c23-14-6-9-18-17(10-14)21(13-4-2-1-3-5-13)25(12-20(28)24-18)22(29)16-8-7-15(26(30)31)11-19(16)27(32)33/h1-11,21H,12H2,(H,24,28)/t21-/m0/s1
InChIKeyYXVBVJAFHVWJFZ-NRFANRHFSA-N
MW511.29 g/mol
LogP4.45
Rot. Bonds4

About (5S)-7-bromo-4-(2,4-dinitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5S)-7-bromo-4-(2,4-dinitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 42066966) has the molecular formula C22H15BrN4O6 and a molecular weight of 511.29 g/mol. Its IUPAC name is (5S)-7-bromo-4-(2,4-dinitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-bromo-4-(2,4-dinitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID42066966
Molecular FormulaC22H15BrN4O6
Molecular Weight511.29 g/mol
Exact Mass510.02
IUPAC Name(5S)-7-bromo-4-(2,4-dinitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C22H15BrN4O6/c23-14-6-9-18-17(10-14)21(13-4-2-1-3-5-13)25(12-20(28)24-18)22(29)16-8-7-15(26(30)31)11-19(16)27(32)33/h1-11,21H,12H2,(H,24,28)/t21-/m0/s1
InChIKeyYXVBVJAFHVWJFZ-NRFANRHFSA-N
XLogP4.45
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.29
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (5S)-7-bromo-4-(2,4-dinitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-bromo-4-(2,4-dinitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 42066966) is (5S)-7-bromo-4-(2,4-dinitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-bromo-4-(2,4-dinitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-bromo-4-(2,4-dinitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](c2ccccc2)c2cc(Br)ccc2N1.
What is the InChIKey of (5S)-7-bromo-4-(2,4-dinitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is YXVBVJAFHVWJFZ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H15BrN4O6/c23-14-6-9-18-17(10-14)21(13-4-2-1-3-5-13)25(12-20(28)24-18)22(29)16-8-7-15(26(30)31)11-19(16)27(32)33/h1-11,21H,12H2,(H,24,28)/t21-/m0/s1.
What are the key properties of (5S)-7-bromo-4-(2,4-dinitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-bromo-4-(2,4-dinitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 511.29 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-bromo-4-(2,4-dinitrobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 42066966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).