1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide

C26H30N4O2 — CID 118754201

IUPAC1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(Cc2ccc3c(c2)CN(Cc2ccc4cccnc4c2)CCO3)C1
InChIInChI=1S/C26H30N4O2/c27-26(31)22-4-2-10-29(17-22)15-19-6-8-25-23(13-19)18-30(11-12-32-25)16-20-5-7-21-3-1-9-28-24(21)14-20/h1,3,5-9,13-14,22H,2,4,10-12,15-18H2,(H2,27,31)
InChIKeyMTIFDFOYJJQLBS-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.33
Rot. Bonds5

About 1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide

1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide (PubChem CID 118754201) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
PubChem CID118754201
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(Cc2ccc3c(c2)CN(Cc2ccc4cccnc4c2)CCO3)C1
InChIInChI=1S/C26H30N4O2/c27-26(31)22-4-2-10-29(17-22)15-19-6-8-25-23(13-19)18-30(11-12-32-25)16-20-5-7-21-3-1-9-28-24(21)14-20/h1,3,5-9,13-14,22H,2,4,10-12,15-18H2,(H2,27,31)
InChIKeyMTIFDFOYJJQLBS-UHFFFAOYSA-N
XLogP3.33
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 126462596
1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 45166002
1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 45185768
[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethanone
CID 131945300
7-(morpholin-4-ylmethyl)-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465228
1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 6456279
1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
CID 45182805
(3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 42321691
1-[[2-(aminomethyl)-4-pyridinyl]methyl]piperidine-3-carboxamide
CID 63889418
pyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone
CID 42213967
pyridin-3-yl-[(3R)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone
CID 42213964
(3R)-1-[[4-[(2,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
CID 42169418

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide (CID 118754201) is 1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide is NC(=O)C1CCCN(Cc2ccc3c(c2)CN(Cc2ccc4cccnc4c2)CCO3)C1.
What is the InChIKey of 1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide?
The InChIKey is MTIFDFOYJJQLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c27-26(31)22-4-2-10-29(17-22)15-19-6-8-25-23(13-19)18-30(11-12-32-25)16-20-5-7-21-3-1-9-28-24(21)14-20/h1,3,5-9,13-14,22H,2,4,10-12,15-18H2,(H2,27,31).
What are the key properties of 1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide?
1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 118754201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).