1-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-3-methylbenzimidazol-2-one

C30H42FN3O2 — CID 21273427

IUPAC1-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-3-methylbenzimidazol-2-one
SMILESCC(C)C1c2ccc(F)cc2CCC1(O)CCN(C)CCCCCCn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C30H42FN3O2/c1-22(2)28-25-14-13-24(31)21-23(25)15-16-30(28,36)17-20-32(3)18-9-5-6-10-19-34-27-12-8-7-11-26(27)33(4)29(34)35/h7-8,11-14,21-22,28,36H,5-6,9-10,15-20H2,1-4H3
InChIKeyGKAZXGUITUTFIN-UHFFFAOYSA-N
MW495.68 g/mol
LogP5.48
Rot. Bonds11

About 1-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-3-methylbenzimidazol-2-one

1-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-3-methylbenzimidazol-2-one (PubChem CID 21273427) has the molecular formula C30H42FN3O2 and a molecular weight of 495.68 g/mol. Its IUPAC name is 1-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-3-methylbenzimidazol-2-one
PubChem CID21273427
Molecular FormulaC30H42FN3O2
Molecular Weight495.68 g/mol
Exact Mass495.33
IUPAC Name1-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-3-methylbenzimidazol-2-one
SMILESCC(C)C1c2ccc(F)cc2CCC1(O)CCN(C)CCCCCCn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C30H42FN3O2/c1-22(2)28-25-14-13-24(31)21-23(25)15-16-30(28,36)17-20-32(3)18-9-5-6-10-19-34-27-12-8-7-11-26(27)33(4)29(34)35/h7-8,11-14,21-22,28,36H,5-6,9-10,15-20H2,1-4H3
InChIKeyGKAZXGUITUTFIN-UHFFFAOYSA-N
XLogP5.48
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.68
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-3-methylbenzimidazol-2-one 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-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-3-methylbenzimidazol-2-one (CID 21273427) is 1-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-3-methylbenzimidazol-2-one is CC(C)C1c2ccc(F)cc2CCC1(O)CCN(C)CCCCCCn1c(=O)n(C)c2ccccc21.
What is the InChIKey of 1-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-3-methylbenzimidazol-2-one?
The InChIKey is GKAZXGUITUTFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN3O2/c1-22(2)28-25-14-13-24(31)21-23(25)15-16-30(28,36)17-20-32(3)18-9-5-6-10-19-34-27-12-8-7-11-26(27)33(4)29(34)35/h7-8,11-14,21-22,28,36H,5-6,9-10,15-20H2,1-4H3.
What are the key properties of 1-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-3-methylbenzimidazol-2-one?
1-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-3-methylbenzimidazol-2-one has a molecular weight of 495.68 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 21273427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).