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

C22H14Cl2F2N2O2 — CID 2160138

IUPAC(5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2ccc(Cl)cc2Cl)[C@@H](c2ccc(F)cc2)c2cc(F)ccc2N1
InChIInChI=1S/C22H14Cl2F2N2O2/c23-13-3-7-16(18(24)9-13)22(30)28-11-20(29)27-19-8-6-15(26)10-17(19)21(28)12-1-4-14(25)5-2-12/h1-10,21H,11H2,(H,27,29)/t21-/m0/s1
InChIKeyGMUSNVKSUKMPJD-NRFANRHFSA-N
MW447.27 g/mol
LogP5.46
Rot. Bonds2

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

(5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2160138) has the molecular formula C22H14Cl2F2N2O2 and a molecular weight of 447.27 g/mol. Its IUPAC name is (5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2160138
Molecular FormulaC22H14Cl2F2N2O2
Molecular Weight447.27 g/mol
Exact Mass446.04
IUPAC Name(5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2ccc(Cl)cc2Cl)[C@@H](c2ccc(F)cc2)c2cc(F)ccc2N1
InChIInChI=1S/C22H14Cl2F2N2O2/c23-13-3-7-16(18(24)9-13)22(30)28-11-20(29)27-19-8-6-15(26)10-17(19)21(28)12-1-4-14(25)5-2-12/h1-10,21H,11H2,(H,27,29)/t21-/m0/s1
InChIKeyGMUSNVKSUKMPJD-NRFANRHFSA-N
XLogP5.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.27
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2160138) is (5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2ccc(Cl)cc2Cl)[C@@H](c2ccc(F)cc2)c2cc(F)ccc2N1.
What is the InChIKey of (5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is GMUSNVKSUKMPJD-NRFANRHFSA-N. The full InChI is InChI=1S/C22H14Cl2F2N2O2/c23-13-3-7-16(18(24)9-13)22(30)28-11-20(29)27-19-8-6-15(26)10-17(19)21(28)12-1-4-14(25)5-2-12/h1-10,21H,11H2,(H,27,29)/t21-/m0/s1.
What are the key properties of (5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 447.27 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(2,4-dichlorobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2160138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).