(2R)-N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

C21H28N4O3 — CID 97281549

IUPAC(2R)-N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESCOc1cc(NC(=O)N2CCCO[C@H](CN3CCCC3)C2)c2ncccc2c1
InChIInChI=1S/C21H28N4O3/c1-27-17-12-16-6-4-7-22-20(16)19(13-17)23-21(26)25-10-5-11-28-18(15-25)14-24-8-2-3-9-24/h4,6-7,12-13,18H,2-3,5,8-11,14-15H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyYRDQPZUUWBUFQT-GOSISDBHSA-N
MW384.48 g/mol
LogP2.96
Rot. Bonds4

About (2R)-N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

(2R)-N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide (PubChem CID 97281549) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2R)-N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(2R)-N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
PubChem CID97281549
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(2R)-N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
SMILESCOc1cc(NC(=O)N2CCCO[C@H](CN3CCCC3)C2)c2ncccc2c1
InChIInChI=1S/C21H28N4O3/c1-27-17-12-16-6-4-7-22-20(16)19(13-17)23-21(26)25-10-5-11-28-18(15-25)14-24-8-2-3-9-24/h4,6-7,12-13,18H,2-3,5,8-11,14-15H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyYRDQPZUUWBUFQT-GOSISDBHSA-N
XLogP2.96
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide with MolForge

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Related Compounds

N-(6-methoxyquinolin-8-yl)oxolane-2-carboxamide
CID 110715523
N-(6-methoxyquinolin-8-yl)cyclohexanecarboxamide
CID 684971
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 125165064
N-(6-methoxyquinolin-8-yl)benzamide
CID 684962
[1-(4-methoxyphenyl)cyclopropyl]-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 91831896
1-[(6-methoxyquinolin-8-yl)amino]-2-methyl-3-piperidin-1-ylpropan-2-ol;dihydrochloride
CID 76844980
2-(pyrrolidin-1-ylmethyl)-N-(quinolin-3-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 119070619
N-(6-methylquinolin-8-yl)-4-[(2R)-oxolan-2-yl]piperidine-1-carboxamide
CID 99830523
(2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92989998
(2R)-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990012
(2S)-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990013
1-[(3R,4R)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(6-methoxyquinolin-8-yl)urea
CID 133112084

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The IUPAC name of (2R)-N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide (CID 97281549) is (2R)-N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (2R)-N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (2R)-N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide is COc1cc(NC(=O)N2CCCO[C@H](CN3CCCC3)C2)c2ncccc2c1.
What is the InChIKey of (2R)-N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
The InChIKey is YRDQPZUUWBUFQT-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-27-17-12-16-6-4-7-22-20(16)19(13-17)23-21(26)25-10-5-11-28-18(15-25)14-24-8-2-3-9-24/h4,6-7,12-13,18H,2-3,5,8-11,14-15H2,1H3,(H,23,26)/t18-/m1/s1.
What are the key properties of (2R)-N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide?
(2R)-N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 97281549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).