1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one

C18H23N3O4 — CID 97130043

IUPAC1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESCC(=O)N1CCN(C(=O)c2cccc(N3CCCC3=O)c2)C[C@H](O)C1
InChIInChI=1S/C18H23N3O4/c1-13(22)19-8-9-20(12-16(23)11-19)18(25)14-4-2-5-15(10-14)21-7-3-6-17(21)24/h2,4-5,10,16,23H,3,6-9,11-12H2,1H3/t16-/m1/s1
InChIKeyVFICBNBDLGHCFA-MRXNPFEDSA-N
MW345.40 g/mol
LogP0.48
Rot. Bonds2

About 1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one

1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one (PubChem CID 97130043) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
PubChem CID97130043
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESCC(=O)N1CCN(C(=O)c2cccc(N3CCCC3=O)c2)C[C@H](O)C1
InChIInChI=1S/C18H23N3O4/c1-13(22)19-8-9-20(12-16(23)11-19)18(25)14-4-2-5-15(10-14)21-7-3-6-17(21)24/h2,4-5,10,16,23H,3,6-9,11-12H2,1H3/t16-/m1/s1
InChIKeyVFICBNBDLGHCFA-MRXNPFEDSA-N
XLogP0.48
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120953582
1-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 119594404
1-[3-[3-(2-fluorophenyl)-4-methylpiperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 110310472
1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]pyrrolidin-2-one
CID 3240026
1-[3-(4-benzoylpiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 18145970
2-[(2R)-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]morpholin-2-yl]acetic acid
CID 125119172
1-[3-(3-phenoxypiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 110427239
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
1-[3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 166613591
4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperazine-2-carboxamide
CID 175657009
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 55895253
1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 46456227

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one (CID 97130043) is 1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one is CC(=O)N1CCN(C(=O)c2cccc(N3CCCC3=O)c2)C[C@H](O)C1.
What is the InChIKey of 1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one?
The InChIKey is VFICBNBDLGHCFA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-13(22)19-8-9-20(12-16(23)11-19)18(25)14-4-2-5-15(10-14)21-7-3-6-17(21)24/h2,4-5,10,16,23H,3,6-9,11-12H2,1H3/t16-/m1/s1.
What are the key properties of 1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one?
1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one has a molecular weight of 345.40 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 97130043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).