(4R)-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(3-hydroxyphenyl)pyrrolidin-2-one

C21H29N3O3 — CID 95860840

IUPAC(4R)-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(3-hydroxyphenyl)pyrrolidin-2-one
SMILESO=C([C@@H]1CC(=O)N(c2cccc(O)c2)C1)N1CCCN(C2CCCC2)CC1
InChIInChI=1S/C21H29N3O3/c25-19-8-3-7-18(14-19)24-15-16(13-20(24)26)21(27)23-10-4-9-22(11-12-23)17-5-1-2-6-17/h3,7-8,14,16-17,25H,1-2,4-6,9-13,15H2/t16-/m1/s1
InChIKeyQERYSNXWEFFPRR-MRXNPFEDSA-N
MW371.48 g/mol
LogP2.22
Rot. Bonds3

About (4R)-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(3-hydroxyphenyl)pyrrolidin-2-one

(4R)-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(3-hydroxyphenyl)pyrrolidin-2-one (PubChem CID 95860840) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (4R)-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(3-hydroxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(3-hydroxyphenyl)pyrrolidin-2-one
PubChem CID95860840
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(4R)-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(3-hydroxyphenyl)pyrrolidin-2-one
SMILESO=C([C@@H]1CC(=O)N(c2cccc(O)c2)C1)N1CCCN(C2CCCC2)CC1
InChIInChI=1S/C21H29N3O3/c25-19-8-3-7-18(14-19)24-15-16(13-20(24)26)21(27)23-10-4-9-22(11-12-23)17-5-1-2-6-17/h3,7-8,14,16-17,25H,1-2,4-6,9-13,15H2/t16-/m1/s1
InChIKeyQERYSNXWEFFPRR-MRXNPFEDSA-N
XLogP2.22
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)-4-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 55575787
4-(4-cyclopentylpiperazine-1-carbonyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 55584434
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one
CID 134035368
1-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 2977525
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 29129258
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 29140001
(3R)-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6945519
1-(3-bromophenyl)-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 78851698
1-(3-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 17120609
1-cyclohexyl-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 2986614
4-(piperidine-1-carbonyl)-1-(4-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 113189848
1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 55575327

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(3-hydroxyphenyl)pyrrolidin-2-one?
The IUPAC name of (4R)-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(3-hydroxyphenyl)pyrrolidin-2-one (CID 95860840) is (4R)-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(3-hydroxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(3-hydroxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(3-hydroxyphenyl)pyrrolidin-2-one is O=C([C@@H]1CC(=O)N(c2cccc(O)c2)C1)N1CCCN(C2CCCC2)CC1.
What is the InChIKey of (4R)-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(3-hydroxyphenyl)pyrrolidin-2-one?
The InChIKey is QERYSNXWEFFPRR-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29N3O3/c25-19-8-3-7-18(14-19)24-15-16(13-20(24)26)21(27)23-10-4-9-22(11-12-23)17-5-1-2-6-17/h3,7-8,14,16-17,25H,1-2,4-6,9-13,15H2/t16-/m1/s1.
What are the key properties of (4R)-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(3-hydroxyphenyl)pyrrolidin-2-one?
(4R)-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(3-hydroxyphenyl)pyrrolidin-2-one has a molecular weight of 371.48 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(3-hydroxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 95860840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).