(6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one

C24H23FN2O2S — CID 92559347

IUPAC(6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one
SMILESCc1ccc(C(=O)N2CCNC(=O)[C@@H](Cc3ccc(-c4ccccc4F)cc3)C2)s1
InChIInChI=1S/C24H23FN2O2S/c1-16-6-11-22(30-16)24(29)27-13-12-26-23(28)19(15-27)14-17-7-9-18(10-8-17)20-4-2-3-5-21(20)25/h2-11,19H,12-15H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyFARBDLHWWWCUKE-IBGZPJMESA-N
MW422.53 g/mol
LogP4.29
Rot. Bonds4

About (6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one

(6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one (PubChem CID 92559347) has the molecular formula C24H23FN2O2S and a molecular weight of 422.53 g/mol. Its IUPAC name is (6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one
PubChem CID92559347
Molecular FormulaC24H23FN2O2S
Molecular Weight422.53 g/mol
Exact Mass422.15
IUPAC Name(6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one
SMILESCc1ccc(C(=O)N2CCNC(=O)[C@@H](Cc3ccc(-c4ccccc4F)cc3)C2)s1
InChIInChI=1S/C24H23FN2O2S/c1-16-6-11-22(30-16)24(29)27-13-12-26-23(28)19(15-27)14-17-7-9-18(10-8-17)20-4-2-3-5-21(20)25/h2-11,19H,12-15H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyFARBDLHWWWCUKE-IBGZPJMESA-N
XLogP4.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of (6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one (CID 92559347) is (6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for (6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one is Cc1ccc(C(=O)N2CCNC(=O)[C@@H](Cc3ccc(-c4ccccc4F)cc3)C2)s1.
What is the InChIKey of (6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one?
The InChIKey is FARBDLHWWWCUKE-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23FN2O2S/c1-16-6-11-22(30-16)24(29)27-13-12-26-23(28)19(15-27)14-17-7-9-18(10-8-17)20-4-2-3-5-21(20)25/h2-11,19H,12-15H2,1H3,(H,26,28)/t19-/m0/s1.
What are the key properties of (6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one?
(6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one has a molecular weight of 422.53 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 92559347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).