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

C19H22ClNO3 — CID 45227817

IUPAC7-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(CN2Cc3cc(Cl)ccc3OC(C)C2)cc1OC
InChIInChI=1S/C19H22ClNO3/c1-13-10-21(12-15-9-16(20)5-7-17(15)24-13)11-14-4-6-18(22-2)19(8-14)23-3/h4-9,13H,10-12H2,1-3H3
InChIKeyIGLNOQPRIQKDMI-UHFFFAOYSA-N
MW347.84 g/mol
LogP4.14
Rot. Bonds4

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

7-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45227817) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is 7-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45227817
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name7-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(CN2Cc3cc(Cl)ccc3OC(C)C2)cc1OC
InChIInChI=1S/C19H22ClNO3/c1-13-10-21(12-15-9-16(20)5-7-17(15)24-13)11-14-4-6-18(22-2)19(8-14)23-3/h4-9,13H,10-12H2,1-3H3
InChIKeyIGLNOQPRIQKDMI-UHFFFAOYSA-N
XLogP4.14
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45199873
3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 51659844
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 45174317
7-chloro-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45198859
7-chloro-2-methyl-4-(quinoxalin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126466365
(2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide
CID 45169907
(3S,5S)-1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperidine
CID 784275
(2R,6R)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,6-dimethylmorpholine
CID 51924313
(2R,6R)-4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine
CID 756427
3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42321377
(2R,6R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 94825759
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 45165593

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 45227817) is 7-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccc(CN2Cc3cc(Cl)ccc3OC(C)C2)cc1OC.
What is the InChIKey of 7-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is IGLNOQPRIQKDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c1-13-10-21(12-15-9-16(20)5-7-17(15)24-13)11-14-4-6-18(22-2)19(8-14)23-3/h4-9,13H,10-12H2,1-3H3.
What are the key properties of 7-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
7-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 347.84 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45227817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).