(1aR,7bR)-1a-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,7b-dihydrocyclopropa[c]isoquinolin-3-one

C24H20ClNO2 — CID 132604769

IUPAC(1aR,7bR)-1a-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,7b-dihydrocyclopropa[c]isoquinolin-3-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3[C@H]3C[C@]32c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H20ClNO2/c1-28-19-12-6-16(7-13-19)15-26-23(27)21-5-3-2-4-20(21)22-14-24(22,26)17-8-10-18(25)11-9-17/h2-13,22H,14-15H2,1H3/t22-,24+/m1/s1
InChIKeyYBUNCYWMUZWHRH-VWNXMTODSA-N
MW389.88 g/mol
LogP5.39
Rot. Bonds4

About (1aR,7bR)-1a-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,7b-dihydrocyclopropa[c]isoquinolin-3-one

(1aR,7bR)-1a-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,7b-dihydrocyclopropa[c]isoquinolin-3-one (PubChem CID 132604769) has the molecular formula C24H20ClNO2 and a molecular weight of 389.88 g/mol. Its IUPAC name is (1aR,7bR)-1a-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,7b-dihydrocyclopropa[c]isoquinolin-3-one.

Molecular Properties

Compound Name(1aR,7bR)-1a-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,7b-dihydrocyclopropa[c]isoquinolin-3-one
PubChem CID132604769
Molecular FormulaC24H20ClNO2
Molecular Weight389.88 g/mol
Exact Mass389.12
IUPAC Name(1aR,7bR)-1a-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,7b-dihydrocyclopropa[c]isoquinolin-3-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3[C@H]3C[C@]32c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H20ClNO2/c1-28-19-12-6-16(7-13-19)15-26-23(27)21-5-3-2-4-20(21)22-14-24(22,26)17-8-10-18(25)11-9-17/h2-13,22H,14-15H2,1H3/t22-,24+/m1/s1
InChIKeyYBUNCYWMUZWHRH-VWNXMTODSA-N
XLogP5.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 24813389
(1aR,7bR)-5-methoxy-2-[(4-methoxyphenyl)methyl]-1a-(3-phenylpropyl)-1,7b-dihydrocyclopropa[c]isoquinolin-3-one
CID 132604775
(3S)-3-(1-adamantylamino)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 7278906
(3E)-3-[(4-chlorophenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoindol-1-one
CID 71479587
4-[(4-methoxyphenyl)methyl]-3a-(4-propan-2-ylphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 139218315
[4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate
CID 134463039
3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 67482667
3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one
CID 134463019
11a-(4-chlorophenyl)-9-methoxy-11H-indolo[1,2-b]isoquinoline-6,12-dione
CID 172635698
(3S)-2-[2-(4-chlorophenyl)ethyl]-3-methoxy-3H-isoindol-1-one
CID 41121391
3-(4-chlorophenyl)-2-[(4-iodophenyl)methyl]-3-methylisoindol-1-one
CID 134463058

Frequently Asked Questions

What is the IUPAC name of (1aR,7bR)-1a-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,7b-dihydrocyclopropa[c]isoquinolin-3-one?
The IUPAC name of (1aR,7bR)-1a-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,7b-dihydrocyclopropa[c]isoquinolin-3-one (CID 132604769) is (1aR,7bR)-1a-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,7b-dihydrocyclopropa[c]isoquinolin-3-one.
What is the SMILES notation for (1aR,7bR)-1a-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,7b-dihydrocyclopropa[c]isoquinolin-3-one?
The canonical SMILES for (1aR,7bR)-1a-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,7b-dihydrocyclopropa[c]isoquinolin-3-one is COc1ccc(CN2C(=O)c3ccccc3[C@H]3C[C@]32c2ccc(Cl)cc2)cc1.
What is the InChIKey of (1aR,7bR)-1a-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,7b-dihydrocyclopropa[c]isoquinolin-3-one?
The InChIKey is YBUNCYWMUZWHRH-VWNXMTODSA-N. The full InChI is InChI=1S/C24H20ClNO2/c1-28-19-12-6-16(7-13-19)15-26-23(27)21-5-3-2-4-20(21)22-14-24(22,26)17-8-10-18(25)11-9-17/h2-13,22H,14-15H2,1H3/t22-,24+/m1/s1.
What are the key properties of (1aR,7bR)-1a-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,7b-dihydrocyclopropa[c]isoquinolin-3-one?
(1aR,7bR)-1a-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,7b-dihydrocyclopropa[c]isoquinolin-3-one has a molecular weight of 389.88 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bR)-1a-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,7b-dihydrocyclopropa[c]isoquinolin-3-one is sourced from PubChem (CID 132604769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).