1-bromo-3-[3-chloro-4-(difluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

C15H14BrClF2N2O2 — CID 90354726

IUPAC1-bromo-3-[3-chloro-4-(difluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCC1Cn2c(-c3ccc(OC(F)F)c(Cl)c3)nc(Br)c2CCO1
InChIInChI=1S/C15H14BrClF2N2O2/c1-8-7-21-11(4-5-22-8)13(16)20-14(21)9-2-3-12(10(17)6-9)23-15(18)19/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyJYDSYLJVGUVRER-UHFFFAOYSA-N
MW407.64 g/mol
LogP4.53
Rot. Bonds3

About 1-bromo-3-[3-chloro-4-(difluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

1-bromo-3-[3-chloro-4-(difluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 90354726) has the molecular formula C15H14BrClF2N2O2 and a molecular weight of 407.64 g/mol. Its IUPAC name is 1-bromo-3-[3-chloro-4-(difluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name1-bromo-3-[3-chloro-4-(difluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID90354726
Molecular FormulaC15H14BrClF2N2O2
Molecular Weight407.64 g/mol
Exact Mass405.99
IUPAC Name1-bromo-3-[3-chloro-4-(difluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCC1Cn2c(-c3ccc(OC(F)F)c(Cl)c3)nc(Br)c2CCO1
InChIInChI=1S/C15H14BrClF2N2O2/c1-8-7-21-11(4-5-22-8)13(16)20-14(21)9-2-3-12(10(17)6-9)23-15(18)19/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyJYDSYLJVGUVRER-UHFFFAOYSA-N
XLogP4.53
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.64
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-chloro-4-(difluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of 1-bromo-3-[3-chloro-4-(difluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 90354726) is 1-bromo-3-[3-chloro-4-(difluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.
What is the SMILES notation for 1-bromo-3-[3-chloro-4-(difluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for 1-bromo-3-[3-chloro-4-(difluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is CC1Cn2c(-c3ccc(OC(F)F)c(Cl)c3)nc(Br)c2CCO1.
What is the InChIKey of 1-bromo-3-[3-chloro-4-(difluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is JYDSYLJVGUVRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClF2N2O2/c1-8-7-21-11(4-5-22-8)13(16)20-14(21)9-2-3-12(10(17)6-9)23-15(18)19/h2-3,6,8,15H,4-5,7H2,1H3.
What are the key properties of 1-bromo-3-[3-chloro-4-(difluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
1-bromo-3-[3-chloro-4-(difluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 407.64 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-chloro-4-(difluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 90354726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).