N-[(1S)-1-(8-methylimidazo[1,5-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

C20H22N4O2 — CID 121339289

IUPACN-[(1S)-1-(8-methylimidazo[1,5-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCc1cccn2c([C@H](C)NC(=O)c3cccc4c3OCCNC4)ncc12
InChIInChI=1S/C20H22N4O2/c1-13-5-4-9-24-17(13)12-22-19(24)14(2)23-20(25)16-7-3-6-15-11-21-8-10-26-18(15)16/h3-7,9,12,14,21H,8,10-11H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyNJODSOVDNJWBQH-AWEZNQCLSA-N
MW350.42 g/mol
LogP2.62
Rot. Bonds3

About N-[(1S)-1-(8-methylimidazo[1,5-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

N-[(1S)-1-(8-methylimidazo[1,5-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (PubChem CID 121339289) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[(1S)-1-(8-methylimidazo[1,5-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(8-methylimidazo[1,5-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
PubChem CID121339289
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC NameN-[(1S)-1-(8-methylimidazo[1,5-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCc1cccn2c([C@H](C)NC(=O)c3cccc4c3OCCNC4)ncc12
InChIInChI=1S/C20H22N4O2/c1-13-5-4-9-24-17(13)12-22-19(24)14(2)23-20(25)16-7-3-6-15-11-21-8-10-26-18(15)16/h3-7,9,12,14,21H,8,10-11H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyNJODSOVDNJWBQH-AWEZNQCLSA-N
XLogP2.62
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(8-methylimidazo[1,5-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The IUPAC name of N-[(1S)-1-(8-methylimidazo[1,5-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (CID 121339289) is N-[(1S)-1-(8-methylimidazo[1,5-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.
What is the SMILES notation for N-[(1S)-1-(8-methylimidazo[1,5-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The canonical SMILES for N-[(1S)-1-(8-methylimidazo[1,5-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is Cc1cccn2c([C@H](C)NC(=O)c3cccc4c3OCCNC4)ncc12.
What is the InChIKey of N-[(1S)-1-(8-methylimidazo[1,5-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The InChIKey is NJODSOVDNJWBQH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-13-5-4-9-24-17(13)12-22-19(24)14(2)23-20(25)16-7-3-6-15-11-21-8-10-26-18(15)16/h3-7,9,12,14,21H,8,10-11H2,1-2H3,(H,23,25)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(8-methylimidazo[1,5-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
N-[(1S)-1-(8-methylimidazo[1,5-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(8-methylimidazo[1,5-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 121339289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).