1-[3-(2-fluoro-8-methyl-10-phenyl-7,8,9,10-tetrahydrochrysen-1-yl)isoquinolin-1-yl]-N-methylmethanamine

C36H31FN2 — CID 174566658

IUPAC1-[3-(2-fluoro-8-methyl-10-phenyl-7,8,9,10-tetrahydrochrysen-1-yl)isoquinolin-1-yl]-N-methylmethanamine
SMILESCNCc1nc(-c2c(F)ccc3c2ccc2c4c(ccc23)CC(C)CC4c2ccccc2)cc2ccccc12
InChIInChI=1S/C36H31FN2/c1-22-18-25-12-13-27-28-16-17-32(37)36(33-20-24-10-6-7-11-26(24)34(39-33)21-38-2)30(28)15-14-29(27)35(25)31(19-22)23-8-4-3-5-9-23/h3-17,20,22,31,38H,18-19,21H2,1-2H3
InChIKeyIEBANXLPOASYRN-UHFFFAOYSA-N
MW510.66 g/mol
LogP8.78
Rot. Bonds4

About 1-[3-(2-fluoro-8-methyl-10-phenyl-7,8,9,10-tetrahydrochrysen-1-yl)isoquinolin-1-yl]-N-methylmethanamine

1-[3-(2-fluoro-8-methyl-10-phenyl-7,8,9,10-tetrahydrochrysen-1-yl)isoquinolin-1-yl]-N-methylmethanamine (PubChem CID 174566658) has the molecular formula C36H31FN2 and a molecular weight of 510.66 g/mol. Its IUPAC name is 1-[3-(2-fluoro-8-methyl-10-phenyl-7,8,9,10-tetrahydrochrysen-1-yl)isoquinolin-1-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(2-fluoro-8-methyl-10-phenyl-7,8,9,10-tetrahydrochrysen-1-yl)isoquinolin-1-yl]-N-methylmethanamine
PubChem CID174566658
Molecular FormulaC36H31FN2
Molecular Weight510.66 g/mol
Exact Mass510.25
IUPAC Name1-[3-(2-fluoro-8-methyl-10-phenyl-7,8,9,10-tetrahydrochrysen-1-yl)isoquinolin-1-yl]-N-methylmethanamine
SMILESCNCc1nc(-c2c(F)ccc3c2ccc2c4c(ccc23)CC(C)CC4c2ccccc2)cc2ccccc12
InChIInChI=1S/C36H31FN2/c1-22-18-25-12-13-27-28-16-17-32(37)36(33-20-24-10-6-7-11-26(24)34(39-33)21-38-2)30(28)15-14-29(27)35(25)31(19-22)23-8-4-3-5-9-23/h3-17,20,22,31,38H,18-19,21H2,1-2H3
InChIKeyIEBANXLPOASYRN-UHFFFAOYSA-N
XLogP8.78
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(2-fluoro-8-methyl-10-phenyl-7,8,9,10-tetrahydrochrysen-1-yl)isoquinolin-1-yl]-N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-8-methyl-10-phenyl-7,8,9,10-tetrahydrochrysen-1-yl)isoquinolin-1-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-(2-fluoro-8-methyl-10-phenyl-7,8,9,10-tetrahydrochrysen-1-yl)isoquinolin-1-yl]-N-methylmethanamine (CID 174566658) is 1-[3-(2-fluoro-8-methyl-10-phenyl-7,8,9,10-tetrahydrochrysen-1-yl)isoquinolin-1-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(2-fluoro-8-methyl-10-phenyl-7,8,9,10-tetrahydrochrysen-1-yl)isoquinolin-1-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(2-fluoro-8-methyl-10-phenyl-7,8,9,10-tetrahydrochrysen-1-yl)isoquinolin-1-yl]-N-methylmethanamine is CNCc1nc(-c2c(F)ccc3c2ccc2c4c(ccc23)CC(C)CC4c2ccccc2)cc2ccccc12.
What is the InChIKey of 1-[3-(2-fluoro-8-methyl-10-phenyl-7,8,9,10-tetrahydrochrysen-1-yl)isoquinolin-1-yl]-N-methylmethanamine?
The InChIKey is IEBANXLPOASYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN2/c1-22-18-25-12-13-27-28-16-17-32(37)36(33-20-24-10-6-7-11-26(24)34(39-33)21-38-2)30(28)15-14-29(27)35(25)31(19-22)23-8-4-3-5-9-23/h3-17,20,22,31,38H,18-19,21H2,1-2H3.
What are the key properties of 1-[3-(2-fluoro-8-methyl-10-phenyl-7,8,9,10-tetrahydrochrysen-1-yl)isoquinolin-1-yl]-N-methylmethanamine?
1-[3-(2-fluoro-8-methyl-10-phenyl-7,8,9,10-tetrahydrochrysen-1-yl)isoquinolin-1-yl]-N-methylmethanamine has a molecular weight of 510.66 g/mol, XLogP of 8.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-8-methyl-10-phenyl-7,8,9,10-tetrahydrochrysen-1-yl)isoquinolin-1-yl]-N-methylmethanamine is sourced from PubChem (CID 174566658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).