4-(2-chloro-5-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C22H14ClF2N3O4 — CID 4200467

IUPAC4-(2-chloro-5-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C(c2ccc(F)cc2)c2cc(F)ccc2N1
InChIInChI=1S/C22H14ClF2N3O4/c23-18-7-6-15(28(31)32)10-16(18)22(30)27-11-20(29)26-19-8-5-14(25)9-17(19)21(27)12-1-3-13(24)4-2-12/h1-10,21H,11H2,(H,26,29)
InChIKeyMBHHTOJLMGYQCY-UHFFFAOYSA-N
MW457.82 g/mol
LogP4.71
Rot. Bonds3

About 4-(2-chloro-5-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(2-chloro-5-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 4200467) has the molecular formula C22H14ClF2N3O4 and a molecular weight of 457.82 g/mol. Its IUPAC name is 4-(2-chloro-5-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(2-chloro-5-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID4200467
Molecular FormulaC22H14ClF2N3O4
Molecular Weight457.82 g/mol
Exact Mass457.06
IUPAC Name4-(2-chloro-5-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C(c2ccc(F)cc2)c2cc(F)ccc2N1
InChIInChI=1S/C22H14ClF2N3O4/c23-18-7-6-15(28(31)32)10-16(18)22(30)27-11-20(29)26-19-8-5-14(25)9-17(19)21(27)12-1-3-13(24)4-2-12/h1-10,21H,11H2,(H,26,29)
InChIKeyMBHHTOJLMGYQCY-UHFFFAOYSA-N
XLogP4.71
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.82
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(2-chloro-5-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 4200467) is 4-(2-chloro-5-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(2-chloro-5-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(2-chloro-5-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C(c2ccc(F)cc2)c2cc(F)ccc2N1.
What is the InChIKey of 4-(2-chloro-5-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is MBHHTOJLMGYQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2N3O4/c23-18-7-6-15(28(31)32)10-16(18)22(30)27-11-20(29)26-19-8-5-14(25)9-17(19)21(27)12-1-3-13(24)4-2-12/h1-10,21H,11H2,(H,26,29).
What are the key properties of 4-(2-chloro-5-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(2-chloro-5-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 457.82 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4200467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).