5-[(9-chloro-7-imidazo[1,5-a]pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyrimidin-2-one

C21H18ClN5O2 — CID 166553403

IUPAC5-[(9-chloro-7-imidazo[1,5-a]pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyrimidin-2-one
SMILESO=c1ncc(CN2CCOc3c(Cl)cc(-c4ncc5ccccn45)cc3C2)c[nH]1
InChIInChI=1S/C21H18ClN5O2/c22-18-8-15(20-23-11-17-3-1-2-4-27(17)20)7-16-13-26(5-6-29-19(16)18)12-14-9-24-21(28)25-10-14/h1-4,7-11H,5-6,12-13H2,(H,24,25,28)
InChIKeyNSTCAODREJJHDC-UHFFFAOYSA-N
MW407.86 g/mol
LogP3.13
Rot. Bonds3

About 5-[(9-chloro-7-imidazo[1,5-a]pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyrimidin-2-one

5-[(9-chloro-7-imidazo[1,5-a]pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyrimidin-2-one (PubChem CID 166553403) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 5-[(9-chloro-7-imidazo[1,5-a]pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[(9-chloro-7-imidazo[1,5-a]pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyrimidin-2-one
PubChem CID166553403
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name5-[(9-chloro-7-imidazo[1,5-a]pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyrimidin-2-one
SMILESO=c1ncc(CN2CCOc3c(Cl)cc(-c4ncc5ccccn45)cc3C2)c[nH]1
InChIInChI=1S/C21H18ClN5O2/c22-18-8-15(20-23-11-17-3-1-2-4-27(17)20)7-16-13-26(5-6-29-19(16)18)12-14-9-24-21(28)25-10-14/h1-4,7-11H,5-6,12-13H2,(H,24,25,28)
InChIKeyNSTCAODREJJHDC-UHFFFAOYSA-N
XLogP3.13
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(9-chloro-7-imidazo[1,5-a]pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyrimidin-2-one with MolForge

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Related Compounds

9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(7-methylimidazo[1,5-a]pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 167276888
5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyrimidin-2-one
CID 166553052
7-bromo-9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 166552970
4-[[9-chloro-7-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyridin-2-one
CID 166553218
9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553034
9-chloro-7-(5-chloropyrrolo[2,3-c]pyridin-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 166552909
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
5-[[9-chloro-7-(4-fluoro-5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine
CID 171833403
9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553202
[5-[[9-chloro-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]-imino-methyl-oxo-λ6-sulfane
CID 167276555
9-chloro-4-(furan-3-ylmethyl)-7-indol-1-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 167277885
5-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrimidin-2-one
CID 56857435

Frequently Asked Questions

What is the IUPAC name of 5-[(9-chloro-7-imidazo[1,5-a]pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyrimidin-2-one?
The IUPAC name of 5-[(9-chloro-7-imidazo[1,5-a]pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyrimidin-2-one (CID 166553403) is 5-[(9-chloro-7-imidazo[1,5-a]pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[(9-chloro-7-imidazo[1,5-a]pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyrimidin-2-one?
The canonical SMILES for 5-[(9-chloro-7-imidazo[1,5-a]pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyrimidin-2-one is O=c1ncc(CN2CCOc3c(Cl)cc(-c4ncc5ccccn45)cc3C2)c[nH]1.
What is the InChIKey of 5-[(9-chloro-7-imidazo[1,5-a]pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyrimidin-2-one?
The InChIKey is NSTCAODREJJHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c22-18-8-15(20-23-11-17-3-1-2-4-27(17)20)7-16-13-26(5-6-29-19(16)18)12-14-9-24-21(28)25-10-14/h1-4,7-11H,5-6,12-13H2,(H,24,25,28).
What are the key properties of 5-[(9-chloro-7-imidazo[1,5-a]pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyrimidin-2-one?
5-[(9-chloro-7-imidazo[1,5-a]pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyrimidin-2-one has a molecular weight of 407.86 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9-chloro-7-imidazo[1,5-a]pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 166553403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).