5-ethyl-3-(piperidine-1-carbonyl)benzo[b][1,4]benzoxazepin-6-one

C21H22N2O3 — CID 53037560

IUPAC5-ethyl-3-(piperidine-1-carbonyl)benzo[b][1,4]benzoxazepin-6-one
SMILESCCN1C(=O)c2ccccc2Oc2ccc(C(=O)N3CCCCC3)cc21
InChIInChI=1S/C21H22N2O3/c1-2-23-17-14-15(20(24)22-12-6-3-7-13-22)10-11-19(17)26-18-9-5-4-8-16(18)21(23)25/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3
InChIKeyADTCMUPHCJFVHX-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.09
Rot. Bonds2

About 5-ethyl-3-(piperidine-1-carbonyl)benzo[b][1,4]benzoxazepin-6-one

5-ethyl-3-(piperidine-1-carbonyl)benzo[b][1,4]benzoxazepin-6-one (PubChem CID 53037560) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-ethyl-3-(piperidine-1-carbonyl)benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name5-ethyl-3-(piperidine-1-carbonyl)benzo[b][1,4]benzoxazepin-6-one
PubChem CID53037560
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name5-ethyl-3-(piperidine-1-carbonyl)benzo[b][1,4]benzoxazepin-6-one
SMILESCCN1C(=O)c2ccccc2Oc2ccc(C(=O)N3CCCCC3)cc21
InChIInChI=1S/C21H22N2O3/c1-2-23-17-14-15(20(24)22-12-6-3-7-13-22)10-11-19(17)26-18-9-5-4-8-16(18)21(23)25/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3
InChIKeyADTCMUPHCJFVHX-UHFFFAOYSA-N
XLogP4.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one
CID 53037539
5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide
CID 53132952
5-ethyl-8-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-6-one
CID 168514850
N-(4-chloro-2-methylphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide
CID 53132941
N-(2,5-diethoxyphenyl)-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide
CID 53132954
3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 20861034
3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 20861033
4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 1450828
5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 5204553
6-(azepane-1-carbonyl)-2,2-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1450861
2-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]isoindole-1,3-dione
CID 168517524
5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 3666829

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(piperidine-1-carbonyl)benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 5-ethyl-3-(piperidine-1-carbonyl)benzo[b][1,4]benzoxazepin-6-one (CID 53037560) is 5-ethyl-3-(piperidine-1-carbonyl)benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 5-ethyl-3-(piperidine-1-carbonyl)benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 5-ethyl-3-(piperidine-1-carbonyl)benzo[b][1,4]benzoxazepin-6-one is CCN1C(=O)c2ccccc2Oc2ccc(C(=O)N3CCCCC3)cc21.
What is the InChIKey of 5-ethyl-3-(piperidine-1-carbonyl)benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is ADTCMUPHCJFVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-2-23-17-14-15(20(24)22-12-6-3-7-13-22)10-11-19(17)26-18-9-5-4-8-16(18)21(23)25/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3.
What are the key properties of 5-ethyl-3-(piperidine-1-carbonyl)benzo[b][1,4]benzoxazepin-6-one?
5-ethyl-3-(piperidine-1-carbonyl)benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 350.42 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(piperidine-1-carbonyl)benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 53037560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).