(7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one

C19H20N2O3S — CID 95141444

IUPAC(7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one
SMILESC[S@@](=O)c1ccc(C(=O)N2CCNC(=O)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C19H20N2O3S/c1-25(24)16-9-7-15(8-10-16)19(23)21-12-11-20-18(22)13-17(21)14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,20,22)/t17-,25+/m0/s1
InChIKeyPENUESAKAAOIEA-SSOJOUAXSA-N
MW356.45 g/mol
LogP2.13
Rot. Bonds3

About (7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one

(7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one (PubChem CID 95141444) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one
PubChem CID95141444
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one
SMILESC[S@@](=O)c1ccc(C(=O)N2CCNC(=O)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C19H20N2O3S/c1-25(24)16-9-7-15(8-10-16)19(23)21-12-11-20-18(22)13-17(21)14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,20,22)/t17-,25+/m0/s1
InChIKeyPENUESAKAAOIEA-SSOJOUAXSA-N
XLogP2.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-phenyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]-1,4-diazepan-5-one
CID 86839937
(7R)-1-(2-methylpyrimidine-4-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 95144787
(7S)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-7-phenyl-1,4-diazepan-5-one
CID 94134262
(7S)-1-[(2R)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one
CID 94195538
(7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one
CID 94195535
(7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one
CID 95283420
(7R)-1-(2-cyclobutyloxypyridine-4-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 97065919
1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 56817974
7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one
CID 56819649
7-phenyl-1-(5-propan-2-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one
CID 86933702
1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 49327875
4-phenyl-5-(thiophene-3-carbonyl)-1,5-diazecan-2-one
CID 110200133

Frequently Asked Questions

What is the IUPAC name of (7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of (7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one (CID 95141444) is (7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for (7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for (7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one is C[S@@](=O)c1ccc(C(=O)N2CCNC(=O)C[C@H]2c2ccccc2)cc1.
What is the InChIKey of (7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one?
The InChIKey is PENUESAKAAOIEA-SSOJOUAXSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-25(24)16-9-7-15(8-10-16)19(23)21-12-11-20-18(22)13-17(21)14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,20,22)/t17-,25+/m0/s1.
What are the key properties of (7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one?
(7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one has a molecular weight of 356.45 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 95141444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).