(7S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-7-phenyl-1,4-diazepan-5-one

C18H24N2O3 — CID 95580426

IUPAC(7S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-7-phenyl-1,4-diazepan-5-one
SMILESO=C1C[C@@H](c2ccccc2)N(C(=O)CC[C@@H]2CCCO2)CCN1
InChIInChI=1S/C18H24N2O3/c21-17-13-16(14-5-2-1-3-6-14)20(11-10-19-17)18(22)9-8-15-7-4-12-23-15/h1-3,5-6,15-16H,4,7-13H2,(H,19,21)/t15-,16-/m0/s1
InChIKeyWKDMNIGYOKFKIT-HOTGVXAUSA-N
MW316.40 g/mol
LogP2.04
Rot. Bonds4

About (7S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-7-phenyl-1,4-diazepan-5-one

(7S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-7-phenyl-1,4-diazepan-5-one (PubChem CID 95580426) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (7S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(7S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-7-phenyl-1,4-diazepan-5-one
PubChem CID95580426
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(7S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-7-phenyl-1,4-diazepan-5-one
SMILESO=C1C[C@@H](c2ccccc2)N(C(=O)CC[C@@H]2CCCO2)CCN1
InChIInChI=1S/C18H24N2O3/c21-17-13-16(14-5-2-1-3-6-14)20(11-10-19-17)18(22)9-8-15-7-4-12-23-15/h1-3,5-6,15-16H,4,7-13H2,(H,19,21)/t15-,16-/m0/s1
InChIKeyWKDMNIGYOKFKIT-HOTGVXAUSA-N
XLogP2.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(2S)-oxolan-2-yl]methyl]-2-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]acetamide
CID 97081489
N-[[(2R)-oxolan-2-yl]methyl]-2-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]acetamide
CID 124761822
N-[[(2S)-oxolan-2-yl]methyl]-2-[(7S)-5-oxo-7-phenyl-1,4-diazepan-1-yl]acetamide
CID 97081488
7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one
CID 56819649
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]-7-phenyl-1,4-diazepan-5-one
CID 56798349
4-phenyl-5-(3-phenylpropanoyl)-1,5-diazacycloundecan-2-one
CID 110202198
3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazin-2-one
CID 63362415
3-[2-oxo-2-(5-oxo-7-phenyl-1,4-diazepan-1-yl)ethyl]-1H-benzimidazol-2-one
CID 138995663
1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one
CID 63938684
5-(2-cyclopentylacetyl)-4-phenyl-1,5-diazecan-2-one
CID 110200135
1-(morpholine-2-carbonyl)-7-phenyl-1,4-diazepan-5-one;hydrochloride
CID 119736164
3-ethyl-4-[3-(oxan-2-yl)propanoyl]piperazin-2-one
CID 63940202

Frequently Asked Questions

What is the IUPAC name of (7S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of (7S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-7-phenyl-1,4-diazepan-5-one (CID 95580426) is (7S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for (7S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for (7S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-7-phenyl-1,4-diazepan-5-one is O=C1C[C@@H](c2ccccc2)N(C(=O)CC[C@@H]2CCCO2)CCN1.
What is the InChIKey of (7S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-7-phenyl-1,4-diazepan-5-one?
The InChIKey is WKDMNIGYOKFKIT-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H24N2O3/c21-17-13-16(14-5-2-1-3-6-14)20(11-10-19-17)18(22)9-8-15-7-4-12-23-15/h1-3,5-6,15-16H,4,7-13H2,(H,19,21)/t15-,16-/m0/s1.
What are the key properties of (7S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-7-phenyl-1,4-diazepan-5-one?
(7S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-7-phenyl-1,4-diazepan-5-one has a molecular weight of 316.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 95580426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).