(4S)-4-(4-methoxyphenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine

C18H20N2O — CID 124525058

IUPAC(4S)-4-(4-methoxyphenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine
SMILESCOc1ccc([C@@H]2Cc3ccccc3N=C(C)N2C)cc1
InChIInChI=1S/C18H20N2O/c1-13-19-17-7-5-4-6-15(17)12-18(20(13)2)14-8-10-16(21-3)11-9-14/h4-11,18H,12H2,1-3H3/t18-/m0/s1
InChIKeyJYOFSQXMBRVGMV-SFHVURJKSA-N
MW280.37 g/mol
LogP3.97
Rot. Bonds2

About (4S)-4-(4-methoxyphenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine

(4S)-4-(4-methoxyphenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine (PubChem CID 124525058) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is (4S)-4-(4-methoxyphenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine.

Molecular Properties

Compound Name(4S)-4-(4-methoxyphenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine
PubChem CID124525058
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name(4S)-4-(4-methoxyphenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine
SMILESCOc1ccc([C@@H]2Cc3ccccc3N=C(C)N2C)cc1
InChIInChI=1S/C18H20N2O/c1-13-19-17-7-5-4-6-15(17)12-18(20(13)2)14-8-10-16(21-3)11-9-14/h4-11,18H,12H2,1-3H3/t18-/m0/s1
InChIKeyJYOFSQXMBRVGMV-SFHVURJKSA-N
XLogP3.97
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(4-methoxyphenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine
CID 124525057
2,3-dimethyl-4-(4-methylphenyl)-4,5-dihydro-1,3-benzodiazepine
CID 12909685
2-cyclopropyl-3-methyl-4-phenyl-4,5-dihydro-1,3-benzodiazepine
CID 12920356
6-chloro-2,3-dimethyl-4-phenyl-4,5-dihydro-1,3-benzodiazepine
CID 19784474
6-methoxy-1-methyl-2-(4-methylphenyl)-2,3-dihydroindole
CID 57250330
2-ethyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinoline-1-thione
CID 23969323
5-bromo-3-(4-methoxyphenyl)-2-methyl-3,4-dihydropyrazole
CID 84712363
(2R)-2-(4-methoxyphenyl)-1-phenylpyrrolidine
CID 134967090
2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 101487948
2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-one
CID 14047057
(2S)-2-(4-methoxyphenyl)-1-methylpyrrolidine
CID 92850085
(3R)-3-(4-methoxyphenyl)-2-methyl-5-naphthalen-2-yl-3,4-dihydropyrazole
CID 6925478

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-methoxyphenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine?
The IUPAC name of (4S)-4-(4-methoxyphenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine (CID 124525058) is (4S)-4-(4-methoxyphenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine.
What is the SMILES notation for (4S)-4-(4-methoxyphenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine?
The canonical SMILES for (4S)-4-(4-methoxyphenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine is COc1ccc([C@@H]2Cc3ccccc3N=C(C)N2C)cc1.
What is the InChIKey of (4S)-4-(4-methoxyphenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine?
The InChIKey is JYOFSQXMBRVGMV-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13-19-17-7-5-4-6-15(17)12-18(20(13)2)14-8-10-16(21-3)11-9-14/h4-11,18H,12H2,1-3H3/t18-/m0/s1.
What are the key properties of (4S)-4-(4-methoxyphenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine?
(4S)-4-(4-methoxyphenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine has a molecular weight of 280.37 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-methoxyphenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine is sourced from PubChem (CID 124525058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).