1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline

C38H33F4NO2 — CID 174500611

IUPAC1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline
SMILESCOc1cccc2c1c(OC)cc1c3c(ccc12)C(CCc1ccc(C(F)(F)F)c(F)c1)CCC3.c1ccc2cnccc2c1
InChIInChI=1S/C29H26F4O2.C9H7N/c1-34-26-8-4-7-22-21-13-12-19-18(5-3-6-20(19)23(21)16-27(35-2)28(22)26)11-9-17-10-14-24(25(30)15-17)29(31,32)33;1-2-4-9-7-10-6-5-8(9)3-1/h4,7-8,10,12-16,18H,3,5-6,9,11H2,1-2H3;1-7H
InChIKeyNKYLLZZJOUABQP-UHFFFAOYSA-N
MW611.68 g/mol
LogP10.46
Rot. Bonds5

About 1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline

1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline (PubChem CID 174500611) has the molecular formula C38H33F4NO2 and a molecular weight of 611.68 g/mol. Its IUPAC name is 1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline.

Molecular Properties

Compound Name1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline
PubChem CID174500611
Molecular FormulaC38H33F4NO2
Molecular Weight611.68 g/mol
Exact Mass611.24
IUPAC Name1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline
SMILESCOc1cccc2c1c(OC)cc1c3c(ccc12)C(CCc1ccc(C(F)(F)F)c(F)c1)CCC3.c1ccc2cnccc2c1
InChIInChI=1S/C29H26F4O2.C9H7N/c1-34-26-8-4-7-22-21-13-12-19-18(5-3-6-20(19)23(21)16-27(35-2)28(22)26)11-9-17-10-14-24(25(30)15-17)29(31,32)33;1-2-4-9-7-10-6-5-8(9)3-1/h4,7-8,10,12-16,18H,3,5-6,9,11H2,1-2H3;1-7H
InChIKeyNKYLLZZJOUABQP-UHFFFAOYSA-N
XLogP10.46
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.68
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-bromophenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline
CID 174486654
(1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
CID 174500610
(1S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
CID 175244568
1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
CID 174486657
1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
CID 174864726
isoquinoline;4-(1,2,3,4-tetrahydrochrysen-1-ylmethyl)morpholine
CID 174509827
(1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 58689873
methyl 3-[2-(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylate
CID 148952326
isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
CID 174522650
1-(bromomethyl)-1,2,3,4-tetrahydrochrysene
CID 174632843
7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-2,3-benzoxazin-1-one
CID 67826462
3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol
CID 174262424

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline?
The IUPAC name of 1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline (CID 174500611) is 1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline.
What is the SMILES notation for 1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline?
The canonical SMILES for 1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline is COc1cccc2c1c(OC)cc1c3c(ccc12)C(CCc1ccc(C(F)(F)F)c(F)c1)CCC3.c1ccc2cnccc2c1.
What is the InChIKey of 1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline?
The InChIKey is NKYLLZZJOUABQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4O2.C9H7N/c1-34-26-8-4-7-22-21-13-12-19-18(5-3-6-20(19)23(21)16-27(35-2)28(22)26)11-9-17-10-14-24(25(30)15-17)29(31,32)33;1-2-4-9-7-10-6-5-8(9)3-1/h4,7-8,10,12-16,18H,3,5-6,9,11H2,1-2H3;1-7H.
What are the key properties of 1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline?
1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline has a molecular weight of 611.68 g/mol, XLogP of 10.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline is sourced from PubChem (CID 174500611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).