7-chloro-9-methoxy-4-(4-methylcyclohexyl)-5H-1,4-benzoxazepin-3-one

C17H22ClNO3 — CID 53152716

IUPAC7-chloro-9-methoxy-4-(4-methylcyclohexyl)-5H-1,4-benzoxazepin-3-one
SMILESCOc1cc(Cl)cc2c1OCC(=O)N(C1CCC(C)CC1)C2
InChIInChI=1S/C17H22ClNO3/c1-11-3-5-14(6-4-11)19-9-12-7-13(18)8-15(21-2)17(12)22-10-16(19)20/h7-8,11,14H,3-6,9-10H2,1-2H3
InChIKeyFGVUBTJCALCCBV-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.65
Rot. Bonds2

About 7-chloro-9-methoxy-4-(4-methylcyclohexyl)-5H-1,4-benzoxazepin-3-one

7-chloro-9-methoxy-4-(4-methylcyclohexyl)-5H-1,4-benzoxazepin-3-one (PubChem CID 53152716) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is 7-chloro-9-methoxy-4-(4-methylcyclohexyl)-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-chloro-9-methoxy-4-(4-methylcyclohexyl)-5H-1,4-benzoxazepin-3-one
PubChem CID53152716
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name7-chloro-9-methoxy-4-(4-methylcyclohexyl)-5H-1,4-benzoxazepin-3-one
SMILESCOc1cc(Cl)cc2c1OCC(=O)N(C1CCC(C)CC1)C2
InChIInChI=1S/C17H22ClNO3/c1-11-3-5-14(6-4-11)19-9-12-7-13(18)8-15(21-2)17(12)22-10-16(19)20/h7-8,11,14H,3-6,9-10H2,1-2H3
InChIKeyFGVUBTJCALCCBV-UHFFFAOYSA-N
XLogP3.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-9-methoxy-4-(4-methylcyclohexyl)-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-chloro-9-methoxy-4-(4-methylcyclohexyl)-5H-1,4-benzoxazepin-3-one (CID 53152716) is 7-chloro-9-methoxy-4-(4-methylcyclohexyl)-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-chloro-9-methoxy-4-(4-methylcyclohexyl)-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-chloro-9-methoxy-4-(4-methylcyclohexyl)-5H-1,4-benzoxazepin-3-one is COc1cc(Cl)cc2c1OCC(=O)N(C1CCC(C)CC1)C2.
What is the InChIKey of 7-chloro-9-methoxy-4-(4-methylcyclohexyl)-5H-1,4-benzoxazepin-3-one?
The InChIKey is FGVUBTJCALCCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-11-3-5-14(6-4-11)19-9-12-7-13(18)8-15(21-2)17(12)22-10-16(19)20/h7-8,11,14H,3-6,9-10H2,1-2H3.
What are the key properties of 7-chloro-9-methoxy-4-(4-methylcyclohexyl)-5H-1,4-benzoxazepin-3-one?
7-chloro-9-methoxy-4-(4-methylcyclohexyl)-5H-1,4-benzoxazepin-3-one has a molecular weight of 323.82 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-9-methoxy-4-(4-methylcyclohexyl)-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 53152716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).