(4-chlorophenyl)-(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone

C22H24ClNO3 — CID 51054353

IUPAC(4-chlorophenyl)-(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone
SMILESCOc1cc2c(cc1OC)CC(C)(C)N(C)C(C(=O)c1ccc(Cl)cc1)=C2
InChIInChI=1S/C22H24ClNO3/c1-22(2)13-16-12-20(27-5)19(26-4)11-15(16)10-18(24(22)3)21(25)14-6-8-17(23)9-7-14/h6-12H,13H2,1-5H3
InChIKeyPXJUIHGJNRMRLS-UHFFFAOYSA-N
MW385.89 g/mol
LogP4.85
Rot. Bonds4

About (4-chlorophenyl)-(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone

(4-chlorophenyl)-(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone (PubChem CID 51054353) has the molecular formula C22H24ClNO3 and a molecular weight of 385.89 g/mol. Its IUPAC name is (4-chlorophenyl)-(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone
PubChem CID51054353
Molecular FormulaC22H24ClNO3
Molecular Weight385.89 g/mol
Exact Mass385.14
IUPAC Name(4-chlorophenyl)-(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone
SMILESCOc1cc2c(cc1OC)CC(C)(C)N(C)C(C(=O)c1ccc(Cl)cc1)=C2
InChIInChI=1S/C22H24ClNO3/c1-22(2)13-16-12-20(27-5)19(26-4)11-15(16)10-18(24(22)3)21(25)14-6-8-17(23)9-7-14/h6-12H,13H2,1-5H3
InChIKeyPXJUIHGJNRMRLS-UHFFFAOYSA-N
XLogP4.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)-(1,2-dimethylindol-3-yl)methanone
CID 51052269
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CID 52905416
(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-(4-methoxyphenyl)methanone
CID 4615812
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CID 71203505
(4-chlorophenyl)-(3-fluoro-4-methoxyphenyl)methanone
CID 2757552
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CID 708347
(4-chlorophenyl)-(8,9-dimethoxy-2-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)methanone
CID 166445744
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CID 107996750
(2-chloro-4,5-dimethoxyphenyl)-(4-chloro-3-fluorophenyl)methanone
CID 107998262
(3-chloro-4-methoxyphenyl)-(1-methylcyclohexyl)methanone
CID 106826559
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 21275342
(4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone;1-chloro-4-(trichloromethyl)benzene;1,2-dimethoxybenzene
CID 158526476

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone (CID 51054353) is (4-chlorophenyl)-(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone is COc1cc2c(cc1OC)CC(C)(C)N(C)C(C(=O)c1ccc(Cl)cc1)=C2.
What is the InChIKey of (4-chlorophenyl)-(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone?
The InChIKey is PXJUIHGJNRMRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO3/c1-22(2)13-16-12-20(27-5)19(26-4)11-15(16)10-18(24(22)3)21(25)14-6-8-17(23)9-7-14/h6-12H,13H2,1-5H3.
What are the key properties of (4-chlorophenyl)-(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone?
(4-chlorophenyl)-(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone has a molecular weight of 385.89 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone is sourced from PubChem (CID 51054353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).