9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(7-methylimidazo[1,5-a]pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C23H22ClN5O2 — CID 167276888

IUPAC9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(7-methylimidazo[1,5-a]pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ncc(CN2CCOc3c(Cl)cc(-c4ncc5cc(C)ccn45)cc3C2)cn1
InChIInChI=1S/C23H22ClN5O2/c1-15-3-4-29-19(7-15)12-25-22(29)17-8-18-14-28(5-6-31-21(18)20(24)9-17)13-16-10-26-23(30-2)27-11-16/h3-4,7-12H,5-6,13-14H2,1-2H3
InChIKeyUJQVFFKUWMJFIX-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.16
Rot. Bonds4

About 9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(7-methylimidazo[1,5-a]pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine

9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(7-methylimidazo[1,5-a]pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 167276888) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(7-methylimidazo[1,5-a]pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(7-methylimidazo[1,5-a]pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID167276888
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(7-methylimidazo[1,5-a]pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ncc(CN2CCOc3c(Cl)cc(-c4ncc5cc(C)ccn45)cc3C2)cn1
InChIInChI=1S/C23H22ClN5O2/c1-15-3-4-29-19(7-15)12-25-22(29)17-8-18-14-28(5-6-31-21(18)20(24)9-17)13-16-10-26-23(30-2)27-11-16/h3-4,7-12H,5-6,13-14H2,1-2H3
InChIKeyUJQVFFKUWMJFIX-UHFFFAOYSA-N
XLogP4.16
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553034
7-bromo-9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 166552970
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
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
9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553202
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
[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-methoxy-4-[(3-methylphenyl)methyl]-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42467882
4-(furan-3-ylmethyl)-9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26359755
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26358741
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-fluoroindol-1-yl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553397

Frequently Asked Questions

What is the IUPAC name of 9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(7-methylimidazo[1,5-a]pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 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) is 9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(7-methylimidazo[1,5-a]pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(7-methylimidazo[1,5-a]pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(7-methylimidazo[1,5-a]pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1ncc(CN2CCOc3c(Cl)cc(-c4ncc5cc(C)ccn45)cc3C2)cn1.
What is the InChIKey of 9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(7-methylimidazo[1,5-a]pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is UJQVFFKUWMJFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-15-3-4-29-19(7-15)12-25-22(29)17-8-18-14-28(5-6-31-21(18)20(24)9-17)13-16-10-26-23(30-2)27-11-16/h3-4,7-12H,5-6,13-14H2,1-2H3.
What are the key properties of 9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(7-methylimidazo[1,5-a]pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(7-methylimidazo[1,5-a]pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 435.92 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(7-methylimidazo[1,5-a]pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 167276888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).