(7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one

C18H23N3O3 — CID 94674997

IUPAC(7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one
SMILESCCN1C[C@@H](C(=O)N2CCNC(=O)C[C@H]2c2ccccc2)CC1=O
InChIInChI=1S/C18H23N3O3/c1-2-20-12-14(10-17(20)23)18(24)21-9-8-19-16(22)11-15(21)13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3,(H,19,22)/t14-,15-/m0/s1
InChIKeyNXKZIDONKCYWTO-GJZGRUSLSA-N
MW329.40 g/mol
LogP0.94
Rot. Bonds3

About (7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one

(7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one (PubChem CID 94674997) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one
PubChem CID94674997
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one
SMILESCCN1C[C@@H](C(=O)N2CCNC(=O)C[C@H]2c2ccccc2)CC1=O
InChIInChI=1S/C18H23N3O3/c1-2-20-12-14(10-17(20)23)18(24)21-9-8-19-16(22)11-15(21)13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3,(H,19,22)/t14-,15-/m0/s1
InChIKeyNXKZIDONKCYWTO-GJZGRUSLSA-N
XLogP0.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-4-(2-pyridin-3-ylpiperazine-1-carbonyl)pyrrolidin-2-one;hydrochloride
CID 120729616
1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride
CID 120623924
4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one
CID 62896637
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
(4R)-1-(2-methoxyethyl)-4-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 94047218
1-[2-(dimethylamino)ethyl]-4-(2-phenylpyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 74235101
(7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one
CID 94195535
(7S)-1-[(2R)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one
CID 94195538
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-ethylpyrrolidin-2-one;hydrochloride
CID 120746956
(7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one
CID 95283420
4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 122023249

Frequently Asked Questions

What is the IUPAC name of (7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of (7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one (CID 94674997) is (7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for (7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for (7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one is CCN1C[C@@H](C(=O)N2CCNC(=O)C[C@H]2c2ccccc2)CC1=O.
What is the InChIKey of (7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one?
The InChIKey is NXKZIDONKCYWTO-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-2-20-12-14(10-17(20)23)18(24)21-9-8-19-16(22)11-15(21)13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3,(H,19,22)/t14-,15-/m0/s1.
What are the key properties of (7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one?
(7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one has a molecular weight of 329.40 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 94674997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).