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

C23H17ClFN3O2 — CID 14208241

IUPAC4-chloro-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C23H17ClFN3O2/c1-28-19-9-5-3-7-17(19)20(16-6-2-4-8-18(16)25)26-21(23(28)30)27-22(29)14-10-12-15(24)13-11-14/h2-13,21H,1H3,(H,27,29)/t21-/m1/s1
InChIKeyIRUDQSQIPJJXFZ-OAQYLSRUSA-N
MW421.86 g/mol
LogP4.05
Rot. Bonds3

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

4-chloro-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide (PubChem CID 14208241) has the molecular formula C23H17ClFN3O2 and a molecular weight of 421.86 g/mol. Its IUPAC name is 4-chloro-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide
PubChem CID14208241
Molecular FormulaC23H17ClFN3O2
Molecular Weight421.86 g/mol
Exact Mass421.10
IUPAC Name4-chloro-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C23H17ClFN3O2/c1-28-19-9-5-3-7-17(19)20(16-6-2-4-8-18(16)25)26-21(23(28)30)27-22(29)14-10-12-15(24)13-11-14/h2-13,21H,1H3,(H,27,29)/t21-/m1/s1
InChIKeyIRUDQSQIPJJXFZ-OAQYLSRUSA-N
XLogP4.05
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide (CID 14208241) is 4-chloro-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide is CN1C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of 4-chloro-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide?
The InChIKey is IRUDQSQIPJJXFZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H17ClFN3O2/c1-28-19-9-5-3-7-17(19)20(16-6-2-4-8-18(16)25)26-21(23(28)30)27-22(29)14-10-12-15(24)13-11-14/h2-13,21H,1H3,(H,27,29)/t21-/m1/s1.
What are the key properties of 4-chloro-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide?
4-chloro-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide has a molecular weight of 421.86 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide is sourced from PubChem (CID 14208241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).