3-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-1H-imidazo[4,5-c]pyridin-2-one

C28H39FN4O2 — CID 21273534

IUPAC3-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-1H-imidazo[4,5-c]pyridin-2-one
SMILESCC(C)C1c2ccc(F)cc2CCC1(O)CCN(C)CCCCCCn1c(=O)[nH]c2ccncc21
InChIInChI=1S/C28H39FN4O2/c1-20(2)26-23-9-8-22(29)18-21(23)10-12-28(26,35)13-17-32(3)15-6-4-5-7-16-33-25-19-30-14-11-24(25)31-27(33)34/h8-9,11,14,18-20,26,35H,4-7,10,12-13,15-17H2,1-3H3,(H,31,34)
InChIKeyXNFDGKPTOZYIAC-UHFFFAOYSA-N
MW482.64 g/mol
LogP4.86
Rot. Bonds11

About 3-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-1H-imidazo[4,5-c]pyridin-2-one

3-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-1H-imidazo[4,5-c]pyridin-2-one (PubChem CID 21273534) has the molecular formula C28H39FN4O2 and a molecular weight of 482.64 g/mol. Its IUPAC name is 3-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-1H-imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-1H-imidazo[4,5-c]pyridin-2-one
PubChem CID21273534
Molecular FormulaC28H39FN4O2
Molecular Weight482.64 g/mol
Exact Mass482.31
IUPAC Name3-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-1H-imidazo[4,5-c]pyridin-2-one
SMILESCC(C)C1c2ccc(F)cc2CCC1(O)CCN(C)CCCCCCn1c(=O)[nH]c2ccncc21
InChIInChI=1S/C28H39FN4O2/c1-20(2)26-23-9-8-22(29)18-21(23)10-12-28(26,35)13-17-32(3)15-6-4-5-7-16-33-25-19-30-14-11-24(25)31-27(33)34/h8-9,11,14,18-20,26,35H,4-7,10,12-13,15-17H2,1-3H3,(H,31,34)
InChIKeyXNFDGKPTOZYIAC-UHFFFAOYSA-N
XLogP4.86
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-1H-imidazo[4,5-c]pyridin-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 3-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-1H-imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-1H-imidazo[4,5-c]pyridin-2-one (CID 21273534) is 3-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-1H-imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-1H-imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-1H-imidazo[4,5-c]pyridin-2-one is CC(C)C1c2ccc(F)cc2CCC1(O)CCN(C)CCCCCCn1c(=O)[nH]c2ccncc21.
What is the InChIKey of 3-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-1H-imidazo[4,5-c]pyridin-2-one?
The InChIKey is XNFDGKPTOZYIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN4O2/c1-20(2)26-23-9-8-22(29)18-21(23)10-12-28(26,35)13-17-32(3)15-6-4-5-7-16-33-25-19-30-14-11-24(25)31-27(33)34/h8-9,11,14,18-20,26,35H,4-7,10,12-13,15-17H2,1-3H3,(H,31,34).
What are the key properties of 3-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-1H-imidazo[4,5-c]pyridin-2-one?
3-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-1H-imidazo[4,5-c]pyridin-2-one has a molecular weight of 482.64 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl-methylamino]hexyl]-1H-imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 21273534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).