2-(pyrrolidin-1-ylmethyl)-N-(quinolin-3-ylmethyl)-1,4-oxazepane-4-carboxamide

C21H28N4O2 — CID 119070619

IUPAC2-(pyrrolidin-1-ylmethyl)-N-(quinolin-3-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESO=C(NCc1cnc2ccccc2c1)N1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C21H28N4O2/c26-21(23-14-17-12-18-6-1-2-7-20(18)22-13-17)25-10-5-11-27-19(16-25)15-24-8-3-4-9-24/h1-2,6-7,12-13,19H,3-5,8-11,14-16H2,(H,23,26)
InChIKeyXRIJUZRMRMBPMR-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.63
Rot. Bonds4

About 2-(pyrrolidin-1-ylmethyl)-N-(quinolin-3-ylmethyl)-1,4-oxazepane-4-carboxamide

2-(pyrrolidin-1-ylmethyl)-N-(quinolin-3-ylmethyl)-1,4-oxazepane-4-carboxamide (PubChem CID 119070619) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-(pyrrolidin-1-ylmethyl)-N-(quinolin-3-ylmethyl)-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name2-(pyrrolidin-1-ylmethyl)-N-(quinolin-3-ylmethyl)-1,4-oxazepane-4-carboxamide
PubChem CID119070619
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-(pyrrolidin-1-ylmethyl)-N-(quinolin-3-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESO=C(NCc1cnc2ccccc2c1)N1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C21H28N4O2/c26-21(23-14-17-12-18-6-1-2-7-20(18)22-13-17)25-10-5-11-27-19(16-25)15-24-8-3-4-9-24/h1-2,6-7,12-13,19H,3-5,8-11,14-16H2,(H,23,26)
InChIKeyXRIJUZRMRMBPMR-UHFFFAOYSA-N
XLogP2.63
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(pyrrolidin-1-ylmethyl)-N-(quinolin-3-ylmethyl)-1,4-oxazepane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-benzyl-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
CID 92990014
(2R)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 126435815
3-[[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 174534854
2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide
CID 46060446
N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
CID 46060441
(2R)-N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 97281549
(3-pyridin-2-yl-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125178364
cis-(1R,3S)-5-(quinolin-3-ylmethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid
CID 167873858
4-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 47014446
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-3-ylmethanone
CID 70737092
[(3S,5R)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone
CID 97494033
(2S)-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990013

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-1-ylmethyl)-N-(quinolin-3-ylmethyl)-1,4-oxazepane-4-carboxamide?
The IUPAC name of 2-(pyrrolidin-1-ylmethyl)-N-(quinolin-3-ylmethyl)-1,4-oxazepane-4-carboxamide (CID 119070619) is 2-(pyrrolidin-1-ylmethyl)-N-(quinolin-3-ylmethyl)-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for 2-(pyrrolidin-1-ylmethyl)-N-(quinolin-3-ylmethyl)-1,4-oxazepane-4-carboxamide?
The canonical SMILES for 2-(pyrrolidin-1-ylmethyl)-N-(quinolin-3-ylmethyl)-1,4-oxazepane-4-carboxamide is O=C(NCc1cnc2ccccc2c1)N1CCCOC(CN2CCCC2)C1.
What is the InChIKey of 2-(pyrrolidin-1-ylmethyl)-N-(quinolin-3-ylmethyl)-1,4-oxazepane-4-carboxamide?
The InChIKey is XRIJUZRMRMBPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c26-21(23-14-17-12-18-6-1-2-7-20(18)22-13-17)25-10-5-11-27-19(16-25)15-24-8-3-4-9-24/h1-2,6-7,12-13,19H,3-5,8-11,14-16H2,(H,23,26).
What are the key properties of 2-(pyrrolidin-1-ylmethyl)-N-(quinolin-3-ylmethyl)-1,4-oxazepane-4-carboxamide?
2-(pyrrolidin-1-ylmethyl)-N-(quinolin-3-ylmethyl)-1,4-oxazepane-4-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-1-ylmethyl)-N-(quinolin-3-ylmethyl)-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 119070619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).