(6aS,12bR)-2-fluoro-6-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol

C18H18FNO2 — CID 139760150

IUPAC(6aS,12bR)-2-fluoro-6-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol
SMILESCN1Cc2ccc(F)cc2[C@H]2c3cc(O)c(O)cc3CC[C@@H]21
InChIInChI=1S/C18H18FNO2/c1-20-9-11-2-4-12(19)7-13(11)18-14-8-17(22)16(21)6-10(14)3-5-15(18)20/h2,4,6-8,15,18,21-22H,3,5,9H2,1H3/t15-,18-/m0/s1
InChIKeyJNQFATIPRLSOFF-YJBOKZPZSA-N
MW299.35 g/mol
LogP3.13
Rot. Bonds

About (6aS,12bR)-2-fluoro-6-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol

(6aS,12bR)-2-fluoro-6-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol (PubChem CID 139760150) has the molecular formula C18H18FNO2 and a molecular weight of 299.35 g/mol. Its IUPAC name is (6aS,12bR)-2-fluoro-6-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol.

Molecular Properties

Compound Name(6aS,12bR)-2-fluoro-6-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol
PubChem CID139760150
Molecular FormulaC18H18FNO2
Molecular Weight299.35 g/mol
Exact Mass299.13
IUPAC Name(6aS,12bR)-2-fluoro-6-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol
SMILESCN1Cc2ccc(F)cc2[C@H]2c3cc(O)c(O)cc3CC[C@@H]21
InChIInChI=1S/C18H18FNO2/c1-20-9-11-2-4-12(19)7-13(11)18-14-8-17(22)16(21)6-10(14)3-5-15(18)20/h2,4,6-8,15,18,21-22H,3,5,9H2,1H3/t15-,18-/m0/s1
InChIKeyJNQFATIPRLSOFF-YJBOKZPZSA-N
XLogP3.13
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (6aS,12bR)-2-fluoro-6-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol 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 (6aS,12bR)-2-fluoro-6-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol?
The IUPAC name of (6aS,12bR)-2-fluoro-6-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol (CID 139760150) is (6aS,12bR)-2-fluoro-6-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol.
What is the SMILES notation for (6aS,12bR)-2-fluoro-6-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol?
The canonical SMILES for (6aS,12bR)-2-fluoro-6-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol is CN1Cc2ccc(F)cc2[C@H]2c3cc(O)c(O)cc3CC[C@@H]21.
What is the InChIKey of (6aS,12bR)-2-fluoro-6-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol?
The InChIKey is JNQFATIPRLSOFF-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H18FNO2/c1-20-9-11-2-4-12(19)7-13(11)18-14-8-17(22)16(21)6-10(14)3-5-15(18)20/h2,4,6-8,15,18,21-22H,3,5,9H2,1H3/t15-,18-/m0/s1.
What are the key properties of (6aS,12bR)-2-fluoro-6-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol?
(6aS,12bR)-2-fluoro-6-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol has a molecular weight of 299.35 g/mol, XLogP of 3.13, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,12bR)-2-fluoro-6-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine-10,11-diol is sourced from PubChem (CID 139760150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).