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

C23H18ClFN2O2 — CID 4530120

IUPAC7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)Cc2ccccc2)C(c2ccc(F)cc2)c2cc(Cl)ccc2N1
InChIInChI=1S/C23H18ClFN2O2/c24-17-8-11-20-19(13-17)23(16-6-9-18(25)10-7-16)27(14-21(28)26-20)22(29)12-15-4-2-1-3-5-15/h1-11,13,23H,12,14H2,(H,26,28)
InChIKeyYAKGCVVWLOMPAW-UHFFFAOYSA-N
MW408.86 g/mol
LogP4.59
Rot. Bonds3

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

7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 4530120) has the molecular formula C23H18ClFN2O2 and a molecular weight of 408.86 g/mol. Its IUPAC name is 7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID4530120
Molecular FormulaC23H18ClFN2O2
Molecular Weight408.86 g/mol
Exact Mass408.10
IUPAC Name7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)Cc2ccccc2)C(c2ccc(F)cc2)c2cc(Cl)ccc2N1
InChIInChI=1S/C23H18ClFN2O2/c24-17-8-11-20-19(13-17)23(16-6-9-18(25)10-7-16)27(14-21(28)26-20)22(29)12-15-4-2-1-3-5-15/h1-11,13,23H,12,14H2,(H,26,28)
InChIKeyYAKGCVVWLOMPAW-UHFFFAOYSA-N
XLogP4.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 4530120) is 7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)Cc2ccccc2)C(c2ccc(F)cc2)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is YAKGCVVWLOMPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O2/c24-17-8-11-20-19(13-17)23(16-6-9-18(25)10-7-16)27(14-21(28)26-20)22(29)12-15-4-2-1-3-5-15/h1-11,13,23H,12,14H2,(H,26,28).
What are the key properties of 7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 408.86 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(4-fluorophenyl)-4-(2-phenylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4530120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).