(4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C28H29ClFNO3 — CID 46095728

IUPAC(4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1cc2c(cc1OC)C(c1c(F)cccc1Cl)N(C(=O)c1ccc(C(C)(C)C)cc1)CC2
InChIInChI=1S/C28H29ClFNO3/c1-28(2,3)19-11-9-17(10-12-19)27(32)31-14-13-18-15-23(33-4)24(34-5)16-20(18)26(31)25-21(29)7-6-8-22(25)30/h6-12,15-16,26H,13-14H2,1-5H3
InChIKeyNYYPZEHBVVSCKK-UHFFFAOYSA-N
MW482.00 g/mol
LogP6.58
Rot. Bonds4

About (4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 46095728) has the molecular formula C28H29ClFNO3 and a molecular weight of 482.00 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID46095728
Molecular FormulaC28H29ClFNO3
Molecular Weight482.00 g/mol
Exact Mass481.18
IUPAC Name(4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1cc2c(cc1OC)C(c1c(F)cccc1Cl)N(C(=O)c1ccc(C(C)(C)C)cc1)CC2
InChIInChI=1S/C28H29ClFNO3/c1-28(2,3)19-11-9-17(10-12-19)27(32)31-14-13-18-15-23(33-4)24(34-5)16-20(18)26(31)25-21(29)7-6-8-22(25)30/h6-12,15-16,26H,13-14H2,1-5H3
InChIKeyNYYPZEHBVVSCKK-UHFFFAOYSA-N
XLogP6.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.00
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92772421
[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 98419782
[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 98409940
[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone
CID 92818901
[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 46095780
1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 92761758
[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone
CID 92773226
[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 92772639
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 92771590
(2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92767798
[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92770735
1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 71959775

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 46095728) is (4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1cc2c(cc1OC)C(c1c(F)cccc1Cl)N(C(=O)c1ccc(C(C)(C)C)cc1)CC2.
What is the InChIKey of (4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is NYYPZEHBVVSCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFNO3/c1-28(2,3)19-11-9-17(10-12-19)27(32)31-14-13-18-15-23(33-4)24(34-5)16-20(18)26(31)25-21(29)7-6-8-22(25)30/h6-12,15-16,26H,13-14H2,1-5H3.
What are the key properties of (4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 482.00 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 46095728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).