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

C28H28F2N2O5 — CID 2160203

IUPAC(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3,4,5-triethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCOc1cc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@@H]2c2ccc(F)cc2)cc(OCC)c1OCC
InChIInChI=1S/C28H28F2N2O5/c1-4-35-23-13-18(14-24(36-5-2)27(23)37-6-3)28(34)32-16-25(33)31-22-12-11-20(30)15-21(22)26(32)17-7-9-19(29)10-8-17/h7-15,26H,4-6,16H2,1-3H3,(H,31,33)/t26-/m0/s1
InChIKeyVVMZGHAFUYQPMS-SANMLTNESA-N
MW510.54 g/mol
LogP5.34
Rot. Bonds8

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

(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3,4,5-triethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2160203) has the molecular formula C28H28F2N2O5 and a molecular weight of 510.54 g/mol. Its IUPAC name is (5S)-7-fluoro-5-(4-fluorophenyl)-4-(3,4,5-triethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3,4,5-triethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2160203
Molecular FormulaC28H28F2N2O5
Molecular Weight510.54 g/mol
Exact Mass510.20
IUPAC Name(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3,4,5-triethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCOc1cc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@@H]2c2ccc(F)cc2)cc(OCC)c1OCC
InChIInChI=1S/C28H28F2N2O5/c1-4-35-23-13-18(14-24(36-5-2)27(23)37-6-3)28(34)32-16-25(33)31-22-12-11-20(30)15-21(22)26(32)17-7-9-19(29)10-8-17/h7-15,26H,4-6,16H2,1-3H3,(H,31,33)/t26-/m0/s1
InChIKeyVVMZGHAFUYQPMS-SANMLTNESA-N
XLogP5.34
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-diethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4571092
(5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160154
(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159949
(5S)-4-(2-ethoxybenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159493
4-benzoyl-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4604010
4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3460460
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160093
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160121
N,N-diethyl-4-[(5S)-7-fluoro-5-(4-fluorophenyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl]benzenesulfonamide
CID 2160167
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160117
(5R)-7-fluoro-4-(3-fluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050759
7-fluoro-4-(3-fluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5073728

Frequently Asked Questions

What is the IUPAC name of (5S)-7-fluoro-5-(4-fluorophenyl)-4-(3,4,5-triethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-fluoro-5-(4-fluorophenyl)-4-(3,4,5-triethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2160203) is (5S)-7-fluoro-5-(4-fluorophenyl)-4-(3,4,5-triethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-fluoro-5-(4-fluorophenyl)-4-(3,4,5-triethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-fluoro-5-(4-fluorophenyl)-4-(3,4,5-triethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCOc1cc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@@H]2c2ccc(F)cc2)cc(OCC)c1OCC.
What is the InChIKey of (5S)-7-fluoro-5-(4-fluorophenyl)-4-(3,4,5-triethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is VVMZGHAFUYQPMS-SANMLTNESA-N. The full InChI is InChI=1S/C28H28F2N2O5/c1-4-35-23-13-18(14-24(36-5-2)27(23)37-6-3)28(34)32-16-25(33)31-22-12-11-20(30)15-21(22)26(32)17-7-9-19(29)10-8-17/h7-15,26H,4-6,16H2,1-3H3,(H,31,33)/t26-/m0/s1.
What are the key properties of (5S)-7-fluoro-5-(4-fluorophenyl)-4-(3,4,5-triethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3,4,5-triethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 510.54 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-fluoro-5-(4-fluorophenyl)-4-(3,4,5-triethoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2160203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).