(4S)-4-(1,4-oxazepane-4-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one

C19H26N2O3 — CID 97149949

IUPAC(4S)-4-(1,4-oxazepane-4-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
SMILESCC(C)c1ccc(N2C[C@@H](C(=O)N3CCCOCC3)CC2=O)cc1
InChIInChI=1S/C19H26N2O3/c1-14(2)15-4-6-17(7-5-15)21-13-16(12-18(21)22)19(23)20-8-3-10-24-11-9-20/h4-7,14,16H,3,8-13H2,1-2H3/t16-/m0/s1
InChIKeyJQRDRFCDPVZCFG-INIZCTEOSA-N
MW330.43 g/mol
LogP2.41
Rot. Bonds3

About (4S)-4-(1,4-oxazepane-4-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one

(4S)-4-(1,4-oxazepane-4-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one (PubChem CID 97149949) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (4S)-4-(1,4-oxazepane-4-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(1,4-oxazepane-4-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
PubChem CID97149949
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(4S)-4-(1,4-oxazepane-4-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
SMILESCC(C)c1ccc(N2C[C@@H](C(=O)N3CCCOCC3)CC2=O)cc1
InChIInChI=1S/C19H26N2O3/c1-14(2)15-4-6-17(7-5-15)21-13-16(12-18(21)22)19(23)20-8-3-10-24-11-9-20/h4-7,14,16H,3,8-13H2,1-2H3/t16-/m0/s1
InChIKeyJQRDRFCDPVZCFG-INIZCTEOSA-N
XLogP2.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-phenylpiperazine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 113186685
(4R)-1-(4-bromophenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 40979269
(4R)-1-(4-ethylphenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 9389112
4-(piperidine-1-carbonyl)-1-(4-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 113189848
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 42881988
(3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate
CID 6936682
1-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 2977525
4-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 131902488
1-(4-butylphenyl)-4-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 55580326
(4R)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857784
(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857788
1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 17081842

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,4-oxazepane-4-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-(1,4-oxazepane-4-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one (CID 97149949) is (4S)-4-(1,4-oxazepane-4-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(1,4-oxazepane-4-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-(1,4-oxazepane-4-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one is CC(C)c1ccc(N2C[C@@H](C(=O)N3CCCOCC3)CC2=O)cc1.
What is the InChIKey of (4S)-4-(1,4-oxazepane-4-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one?
The InChIKey is JQRDRFCDPVZCFG-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-14(2)15-4-6-17(7-5-15)21-13-16(12-18(21)22)19(23)20-8-3-10-24-11-9-20/h4-7,14,16H,3,8-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (4S)-4-(1,4-oxazepane-4-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one?
(4S)-4-(1,4-oxazepane-4-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one has a molecular weight of 330.43 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,4-oxazepane-4-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 97149949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).