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

C22H14ClF2N3O4 — CID 2134033

IUPAC(5S)-4-(5-chloro-2-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])[C@@H](c2ccc(F)cc2)c2cc(F)ccc2N1
InChIInChI=1S/C22H14ClF2N3O4/c23-13-3-8-19(28(31)32)17(9-13)22(30)27-11-20(29)26-18-7-6-15(25)10-16(18)21(27)12-1-4-14(24)5-2-12/h1-10,21H,11H2,(H,26,29)/t21-/m0/s1
InChIKeyCGTYTXQWWXYVGZ-NRFANRHFSA-N
MW457.82 g/mol
LogP4.71
Rot. Bonds3

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

(5S)-4-(5-chloro-2-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2134033) has the molecular formula C22H14ClF2N3O4 and a molecular weight of 457.82 g/mol. Its IUPAC name is (5S)-4-(5-chloro-2-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-4-(5-chloro-2-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2134033
Molecular FormulaC22H14ClF2N3O4
Molecular Weight457.82 g/mol
Exact Mass457.06
IUPAC Name(5S)-4-(5-chloro-2-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])[C@@H](c2ccc(F)cc2)c2cc(F)ccc2N1
InChIInChI=1S/C22H14ClF2N3O4/c23-13-3-8-19(28(31)32)17(9-13)22(30)27-11-20(29)26-18-7-6-15(25)10-16(18)21(27)12-1-4-14(24)5-2-12/h1-10,21H,11H2,(H,26,29)/t21-/m0/s1
InChIKeyCGTYTXQWWXYVGZ-NRFANRHFSA-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 (5S)-4-(5-chloro-2-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-4-(5-chloro-2-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2134033) is (5S)-4-(5-chloro-2-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-4-(5-chloro-2-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-4-(5-chloro-2-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])[C@@H](c2ccc(F)cc2)c2cc(F)ccc2N1.
What is the InChIKey of (5S)-4-(5-chloro-2-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is CGTYTXQWWXYVGZ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H14ClF2N3O4/c23-13-3-8-19(28(31)32)17(9-13)22(30)27-11-20(29)26-18-7-6-15(25)10-16(18)21(27)12-1-4-14(24)5-2-12/h1-10,21H,11H2,(H,26,29)/t21-/m0/s1.
What are the key properties of (5S)-4-(5-chloro-2-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-4-(5-chloro-2-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 (5S)-4-(5-chloro-2-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2134033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).