4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine

C25H25F2NO4 — CID 26343370

IUPAC4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc(F)cc2F)C3)cc1OC
InChIInChI=1S/C25H25F2NO4/c1-29-22-7-5-16(11-23(22)30-2)18-10-19-15-28(8-9-32-25(19)24(12-18)31-3)14-17-4-6-20(26)13-21(17)27/h4-7,10-13H,8-9,14-15H2,1-3H3
InChIKeyXBSWYPYDWOPGPK-UHFFFAOYSA-N
MW441.47 g/mol
LogP5.05
Rot. Bonds6

About 4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine

4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 26343370) has the molecular formula C25H25F2NO4 and a molecular weight of 441.47 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID26343370
Molecular FormulaC25H25F2NO4
Molecular Weight441.47 g/mol
Exact Mass441.18
IUPAC Name4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc(F)cc2F)C3)cc1OC
InChIInChI=1S/C25H25F2NO4/c1-29-22-7-5-16(11-23(22)30-2)18-10-19-15-28(8-9-32-25(19)24(12-18)31-3)14-17-4-6-20(26)13-21(17)27/h4-7,10-13H,8-9,14-15H2,1-3H3
InChIKeyXBSWYPYDWOPGPK-UHFFFAOYSA-N
XLogP5.05
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42417638
9-methoxy-7-(3-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436333
7-(5-chloro-2-pyridinyl)-4-[(2-fluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42454547
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26358741
4-methoxy-2-[[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 26346334
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
4-(furan-3-ylmethyl)-9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26359755
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42367193
4-[(2,4-difluorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26324387
4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42480217
4-[(2,4-dimethoxyphenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436717
9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26322464

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (CID 26343370) is 4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc(F)cc2F)C3)cc1OC.
What is the InChIKey of 4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is XBSWYPYDWOPGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO4/c1-29-22-7-5-16(11-23(22)30-2)18-10-19-15-28(8-9-32-25(19)24(12-18)31-3)14-17-4-6-20(26)13-21(17)27/h4-7,10-13H,8-9,14-15H2,1-3H3.
What are the key properties of 4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 441.47 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 26343370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).