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

C15H15BrClN3O2 — CID 166552970

IUPAC7-bromo-9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ncc(CN2CCOc3c(Cl)cc(Br)cc3C2)cn1
InChIInChI=1S/C15H15BrClN3O2/c1-21-15-18-6-10(7-19-15)8-20-2-3-22-14-11(9-20)4-12(16)5-13(14)17/h4-7H,2-3,8-9H2,1H3
InChIKeyUJAJVBFHWLUPJJ-UHFFFAOYSA-N
MW384.66 g/mol
LogP3.30
Rot. Bonds3

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

7-bromo-9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 166552970) has the molecular formula C15H15BrClN3O2 and a molecular weight of 384.66 g/mol. Its IUPAC name is 7-bromo-9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-bromo-9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID166552970
Molecular FormulaC15H15BrClN3O2
Molecular Weight384.66 g/mol
Exact Mass383.00
IUPAC Name7-bromo-9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ncc(CN2CCOc3c(Cl)cc(Br)cc3C2)cn1
InChIInChI=1S/C15H15BrClN3O2/c1-21-15-18-6-10(7-19-15)8-20-2-3-22-14-11(9-20)4-12(16)5-13(14)17/h4-7H,2-3,8-9H2,1H3
InChIKeyUJAJVBFHWLUPJJ-UHFFFAOYSA-N
XLogP3.30
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.66
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(7-methylimidazo[1,5-a]pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 167276888
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-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553202
9-chloro-7-(5-fluoroindol-1-yl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553397
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
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
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
2-methoxy-5-(piperidin-1-ylmethyl)pyrimidine
CID 163258215
7-(5-chloro-2-pyridinyl)-9-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42273419
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26358741
5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyrimidin-2-one
CID 166553052

Frequently Asked Questions

What is the IUPAC name of 7-bromo-9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-bromo-9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 166552970) is 7-bromo-9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-bromo-9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-bromo-9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is COc1ncc(CN2CCOc3c(Cl)cc(Br)cc3C2)cn1.
What is the InChIKey of 7-bromo-9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is UJAJVBFHWLUPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3O2/c1-21-15-18-6-10(7-19-15)8-20-2-3-22-14-11(9-20)4-12(16)5-13(14)17/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 7-bromo-9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-bromo-9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 384.66 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 166552970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).