[1-(4-chlorophenyl)cyclobutyl]-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C31H33ClN2O4 — CID 45199021

IUPAC[1-(4-chlorophenyl)cyclobutyl]-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESO=C(N1CCOc2c(cc(-c3cccnc3)cc2OCC2CCCCO2)C1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C31H33ClN2O4/c32-26-9-7-25(8-10-26)31(11-4-12-31)30(35)34-14-16-37-29-24(20-34)17-23(22-5-3-13-33-19-22)18-28(29)38-21-27-6-1-2-15-36-27/h3,5,7-10,13,17-19,27H,1-2,4,6,11-12,14-16,20-21H2
InChIKeySLGFGBAHHOXIEA-UHFFFAOYSA-N
MW533.07 g/mol
LogP6.19
Rot. Bonds6

About [1-(4-chlorophenyl)cyclobutyl]-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

[1-(4-chlorophenyl)cyclobutyl]-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 45199021) has the molecular formula C31H33ClN2O4 and a molecular weight of 533.07 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclobutyl]-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclobutyl]-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID45199021
Molecular FormulaC31H33ClN2O4
Molecular Weight533.07 g/mol
Exact Mass532.21
IUPAC Name[1-(4-chlorophenyl)cyclobutyl]-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESO=C(N1CCOc2c(cc(-c3cccnc3)cc2OCC2CCCCO2)C1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C31H33ClN2O4/c32-26-9-7-25(8-10-26)31(11-4-12-31)30(35)34-14-16-37-29-24(20-34)17-23(22-5-3-13-33-19-22)18-28(29)38-21-27-6-1-2-15-36-27/h3,5,7-10,13,17-19,27H,1-2,4,6,11-12,14-16,20-21H2
InChIKeySLGFGBAHHOXIEA-UHFFFAOYSA-N
XLogP6.19
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.07
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(4-chlorophenyl)cyclobutyl]-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclobutyl]-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)cyclobutyl]-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 45199021) is [1-(4-chlorophenyl)cyclobutyl]-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)cyclobutyl]-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)cyclobutyl]-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is O=C(N1CCOc2c(cc(-c3cccnc3)cc2OCC2CCCCO2)C1)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of [1-(4-chlorophenyl)cyclobutyl]-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is SLGFGBAHHOXIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O4/c32-26-9-7-25(8-10-26)31(11-4-12-31)30(35)34-14-16-37-29-24(20-34)17-23(22-5-3-13-33-19-22)18-28(29)38-21-27-6-1-2-15-36-27/h3,5,7-10,13,17-19,27H,1-2,4,6,11-12,14-16,20-21H2.
What are the key properties of [1-(4-chlorophenyl)cyclobutyl]-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
[1-(4-chlorophenyl)cyclobutyl]-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 533.07 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclobutyl]-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 45199021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).