(4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one

C19H27N3O3 — CID 94631489

IUPAC(4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one
SMILESCOc1ccc(N2CCCN(C(=O)[C@H]3CCN(C)C(=O)C3)CC2)cc1
InChIInChI=1S/C19H27N3O3/c1-20-11-8-15(14-18(20)23)19(24)22-10-3-9-21(12-13-22)16-4-6-17(25-2)7-5-16/h4-7,15H,3,8-14H2,1-2H3/t15-/m0/s1
InChIKeyIDGXEYPFMOLOEW-HNNXBMFYSA-N
MW345.44 g/mol
LogP1.60
Rot. Bonds3

About (4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one

(4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one (PubChem CID 94631489) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one
PubChem CID94631489
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one
SMILESCOc1ccc(N2CCCN(C(=O)[C@H]3CCN(C)C(=O)C3)CC2)cc1
InChIInChI=1S/C19H27N3O3/c1-20-11-8-15(14-18(20)23)19(24)22-10-3-9-21(12-13-22)16-4-6-17(25-2)7-5-16/h4-7,15H,3,8-14H2,1-2H3/t15-/m0/s1
InChIKeyIDGXEYPFMOLOEW-HNNXBMFYSA-N
XLogP1.60
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 55918774
1-cycloheptyl-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 113185530
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-2-one
CID 110682116
[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918263
2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 94114980
(4R)-4-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-methylpiperidin-2-one
CID 94208887
4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 94114936
(4S)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40822839
(1-ethylsulfonylpiperidin-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6500405
[4-(4-methoxyphenyl)piperazin-1-yl]-(oxan-3-yl)methanone
CID 110856431
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-(oxolan-2-ylmethyl)pyrrolidin-2-one
CID 113182712
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918037

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one?
The IUPAC name of (4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one (CID 94631489) is (4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one.
What is the SMILES notation for (4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one?
The canonical SMILES for (4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one is COc1ccc(N2CCCN(C(=O)[C@H]3CCN(C)C(=O)C3)CC2)cc1.
What is the InChIKey of (4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one?
The InChIKey is IDGXEYPFMOLOEW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-20-11-8-15(14-18(20)23)19(24)22-10-3-9-21(12-13-22)16-4-6-17(25-2)7-5-16/h4-7,15H,3,8-14H2,1-2H3/t15-/m0/s1.
What are the key properties of (4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one?
(4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one has a molecular weight of 345.44 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one is sourced from PubChem (CID 94631489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).