(4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one

C19H26N2O2 — CID 97457246

IUPAC(4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc([C@H]2[C@@H](C(=O)N3CCCCCC3)CC(=O)N2C)cc1
InChIInChI=1S/C19H26N2O2/c1-14-7-9-15(10-8-14)18-16(13-17(22)20(18)2)19(23)21-11-5-3-4-6-12-21/h7-10,16,18H,3-6,11-13H2,1-2H3/t16-,18-/m0/s1
InChIKeyZPGAPTGZZGIRDU-WMZOPIPTSA-N
MW314.43 g/mol
LogP2.92
Rot. Bonds2

About (4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one

(4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 97457246) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one
PubChem CID97457246
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name(4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc([C@H]2[C@@H](C(=O)N3CCCCCC3)CC(=O)N2C)cc1
InChIInChI=1S/C19H26N2O2/c1-14-7-9-15(10-8-14)18-16(13-17(22)20(18)2)19(23)21-11-5-3-4-6-12-21/h7-10,16,18H,3-6,11-13H2,1-2H3/t16-,18-/m0/s1
InChIKeyZPGAPTGZZGIRDU-WMZOPIPTSA-N
XLogP2.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R,5R)-1-methyl-5-(4-methylphenyl)-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one
CID 97457264
(5R,6S)-1-methyl-6-(4-methylphenyl)-5-(piperidine-1-carbonyl)piperidin-2-one
CID 95738417
(5R,6R)-1-methyl-6-(4-methylphenyl)-5-(piperidine-1-carbonyl)piperidin-2-one
CID 95738418
(4S,5S)-1-methyl-5-(4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 98881750
5-(3,4-dimethoxyphenyl)-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 70595524
(5R,6S)-4-methyl-5-(4-methylphenyl)-6-(piperidine-1-carbonyl)morpholin-3-one
CID 97457457
5-(4-fluorophenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 71689611
1-[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 129402131
1-[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 120512274
1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 129402132
(4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(thiomorpholine-4-carbonyl)pyrrolidin-2-one
CID 95740508
1-methyl-4-(piperidine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one
CID 75538102

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one (CID 97457246) is (4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one is Cc1ccc([C@H]2[C@@H](C(=O)N3CCCCCC3)CC(=O)N2C)cc1.
What is the InChIKey of (4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is ZPGAPTGZZGIRDU-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-14-7-9-15(10-8-14)18-16(13-17(22)20(18)2)19(23)21-11-5-3-4-6-12-21/h7-10,16,18H,3-6,11-13H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of (4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one?
(4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 314.43 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(azepane-1-carbonyl)-1-methyl-5-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 97457246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).