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

C25H23FN2O3 — CID 2159493

IUPAC(5S)-4-(2-ethoxybenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCOc1ccccc1C(=O)N1CC(=O)Nc2ccc(C)cc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H23FN2O3/c1-3-31-22-7-5-4-6-19(22)25(30)28-15-23(29)27-21-13-8-16(2)14-20(21)24(28)17-9-11-18(26)12-10-17/h4-14,24H,3,15H2,1-2H3,(H,27,29)/t24-/m0/s1
InChIKeyKNWNXNBRFBQACF-DEOSSOPVSA-N
MW418.47 g/mol
LogP4.72
Rot. Bonds4

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

(5S)-4-(2-ethoxybenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2159493) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is (5S)-4-(2-ethoxybenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-4-(2-ethoxybenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2159493
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Name(5S)-4-(2-ethoxybenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCOc1ccccc1C(=O)N1CC(=O)Nc2ccc(C)cc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H23FN2O3/c1-3-31-22-7-5-4-6-19(22)25(30)28-15-23(29)27-21-13-8-16(2)14-20(21)24(28)17-9-11-18(26)12-10-17/h4-14,24H,3,15H2,1-2H3,(H,27,29)/t24-/m0/s1
InChIKeyKNWNXNBRFBQACF-DEOSSOPVSA-N
XLogP4.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-(2-ethoxybenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-4-(2-ethoxybenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2159493) is (5S)-4-(2-ethoxybenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-4-(2-ethoxybenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-4-(2-ethoxybenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCOc1ccccc1C(=O)N1CC(=O)Nc2ccc(C)cc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (5S)-4-(2-ethoxybenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is KNWNXNBRFBQACF-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23FN2O3/c1-3-31-22-7-5-4-6-19(22)25(30)28-15-23(29)27-21-13-8-16(2)14-20(21)24(28)17-9-11-18(26)12-10-17/h4-14,24H,3,15H2,1-2H3,(H,27,29)/t24-/m0/s1.
What are the key properties of (5S)-4-(2-ethoxybenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-4-(2-ethoxybenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 418.47 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(2-ethoxybenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2159493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).