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

C24H24ClNO3 — CID 42367193

IUPAC4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc(Cl)cc2)C3)c1
InChIInChI=1S/C24H24ClNO3/c1-27-22-5-3-4-18(13-22)19-12-20-16-26(15-17-6-8-21(25)9-7-17)10-11-29-24(20)23(14-19)28-2/h3-9,12-14H,10-11,15-16H2,1-2H3
InChIKeyQYTWYQAOPMVAGD-UHFFFAOYSA-N
MW409.91 g/mol
LogP5.42
Rot. Bonds5

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

4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42367193) has the molecular formula C24H24ClNO3 and a molecular weight of 409.91 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42367193
Molecular FormulaC24H24ClNO3
Molecular Weight409.91 g/mol
Exact Mass409.14
IUPAC Name4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc(Cl)cc2)C3)c1
InChIInChI=1S/C24H24ClNO3/c1-27-22-5-3-4-18(13-22)19-12-20-16-26(15-17-6-8-21(25)9-7-17)10-11-29-24(20)23(14-19)28-2/h3-9,12-14H,10-11,15-16H2,1-2H3
InChIKeyQYTWYQAOPMVAGD-UHFFFAOYSA-N
XLogP5.42
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.91
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chlorophenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26358741
methyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
CID 42472518
9-methoxy-7-(3-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436333
7-(5-chloro-2-pyridinyl)-9-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42273419
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
4-[3-(furan-2-yl)prop-2-enyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 74806398
7-(1-benzothiophen-3-yl)-4-[(3-chlorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180260
4-(9H-fluoren-2-ylmethyl)-9-methoxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 26282048
4-(furan-3-ylmethyl)-9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26359755
4-methoxy-2-[[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 26346334
7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42501265
7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56750336

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 42367193) is 4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc(Cl)cc2)C3)c1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is QYTWYQAOPMVAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO3/c1-27-22-5-3-4-18(13-22)19-12-20-16-26(15-17-6-8-21(25)9-7-17)10-11-29-24(20)23(14-19)28-2/h3-9,12-14H,10-11,15-16H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 409.91 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42367193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).