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

C24H20ClFN2O3 — CID 2159949

IUPAC(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20ClFN2O3/c1-2-31-19-10-5-16(6-11-19)24(30)28-14-22(29)27-21-12-7-17(25)13-20(21)23(28)15-3-8-18(26)9-4-15/h3-13,23H,2,14H2,1H3,(H,27,29)/t23-/m0/s1
InChIKeyQERJBVVUDKJHQP-QHCPKHFHSA-N
MW438.89 g/mol
LogP5.06
Rot. Bonds4

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

(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2159949) has the molecular formula C24H20ClFN2O3 and a molecular weight of 438.89 g/mol. Its IUPAC name is (5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2159949
Molecular FormulaC24H20ClFN2O3
Molecular Weight438.89 g/mol
Exact Mass438.11
IUPAC Name(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20ClFN2O3/c1-2-31-19-10-5-16(6-11-19)24(30)28-14-22(29)27-21-12-7-17(25)13-20(21)23(28)15-3-8-18(26)9-4-15/h3-13,23H,2,14H2,1H3,(H,27,29)/t23-/m0/s1
InChIKeyQERJBVVUDKJHQP-QHCPKHFHSA-N
XLogP5.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.89
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2159949) is (5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of (5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is QERJBVVUDKJHQP-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H20ClFN2O3/c1-2-31-19-10-5-16(6-11-19)24(30)28-14-22(29)27-21-12-7-17(25)13-20(21)23(28)15-3-8-18(26)9-4-15/h3-13,23H,2,14H2,1H3,(H,27,29)/t23-/m0/s1.
What are the key properties of (5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 438.89 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2159949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).