7-chloro-4-(3,4,5-trimethoxyphenyl)-5H-1,4-benzoxazepin-3-one

C18H18ClNO5 — CID 53152485

IUPAC7-chloro-4-(3,4,5-trimethoxyphenyl)-5H-1,4-benzoxazepin-3-one
SMILESCOc1cc(N2Cc3cc(Cl)ccc3OCC2=O)cc(OC)c1OC
InChIInChI=1S/C18H18ClNO5/c1-22-15-7-13(8-16(23-2)18(15)24-3)20-9-11-6-12(19)4-5-14(11)25-10-17(20)21/h4-8H,9-10H2,1-3H3
InChIKeyYKVNZFIRDCFPBZ-UHFFFAOYSA-N
MW363.80 g/mol
LogP3.29
Rot. Bonds4

About 7-chloro-4-(3,4,5-trimethoxyphenyl)-5H-1,4-benzoxazepin-3-one

7-chloro-4-(3,4,5-trimethoxyphenyl)-5H-1,4-benzoxazepin-3-one (PubChem CID 53152485) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is 7-chloro-4-(3,4,5-trimethoxyphenyl)-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-chloro-4-(3,4,5-trimethoxyphenyl)-5H-1,4-benzoxazepin-3-one
PubChem CID53152485
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Name7-chloro-4-(3,4,5-trimethoxyphenyl)-5H-1,4-benzoxazepin-3-one
SMILESCOc1cc(N2Cc3cc(Cl)ccc3OCC2=O)cc(OC)c1OC
InChIInChI=1S/C18H18ClNO5/c1-22-15-7-13(8-16(23-2)18(15)24-3)20-9-11-6-12(19)4-5-14(11)25-10-17(20)21/h4-8H,9-10H2,1-3H3
InChIKeyYKVNZFIRDCFPBZ-UHFFFAOYSA-N
XLogP3.29
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-4-(4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one
CID 53152482
7-chloro-4-(2-methoxyphenyl)-5H-1,4-benzoxazepin-3-one
CID 53152730
7-chloro-4-(5-fluoro-2-methylphenyl)-5H-1,4-benzoxazepin-3-one
CID 53152733
4-(3,4,5-trimethoxyphenyl)morpholin-3-one
CID 165481703
7-chloro-9-methoxy-4-(4-methylsulfonylphenyl)-5H-1,4-benzoxazepin-3-one
CID 71793852
methyl 3-oxo-4-(4-propan-2-ylphenyl)-5H-1,4-benzoxazepine-7-carboxylate
CID 139023814
N-(5-chloro-2-methoxyphenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2205365
7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one
CID 53152570
4-(3,5-difluorophenyl)-5H-1,4-benzoxazepin-3-one
CID 53335526
tert-butyl N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]carbamate
CID 119106364
7-chloro-4-[(3-ethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one
CID 53152552
(1S,9S)-4-chloro-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 2054136

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(3,4,5-trimethoxyphenyl)-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-chloro-4-(3,4,5-trimethoxyphenyl)-5H-1,4-benzoxazepin-3-one (CID 53152485) is 7-chloro-4-(3,4,5-trimethoxyphenyl)-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-chloro-4-(3,4,5-trimethoxyphenyl)-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-chloro-4-(3,4,5-trimethoxyphenyl)-5H-1,4-benzoxazepin-3-one is COc1cc(N2Cc3cc(Cl)ccc3OCC2=O)cc(OC)c1OC.
What is the InChIKey of 7-chloro-4-(3,4,5-trimethoxyphenyl)-5H-1,4-benzoxazepin-3-one?
The InChIKey is YKVNZFIRDCFPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5/c1-22-15-7-13(8-16(23-2)18(15)24-3)20-9-11-6-12(19)4-5-14(11)25-10-17(20)21/h4-8H,9-10H2,1-3H3.
What are the key properties of 7-chloro-4-(3,4,5-trimethoxyphenyl)-5H-1,4-benzoxazepin-3-one?
7-chloro-4-(3,4,5-trimethoxyphenyl)-5H-1,4-benzoxazepin-3-one has a molecular weight of 363.80 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(3,4,5-trimethoxyphenyl)-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 53152485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).