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

C30H42FN3O2 — CID 18631054

IUPAC1-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCC(C)[C@H]1c2ccc(F)cc2CC[C@]1(O)CCN(C)CCCCn1c(=O)n(C(C)C)c2ccccc21
InChIInChI=1S/C30H42FN3O2/c1-21(2)28-25-13-12-24(31)20-23(25)14-15-30(28,36)16-19-32(5)17-8-9-18-33-26-10-6-7-11-27(26)34(22(3)4)29(33)35/h6-7,10-13,20-22,28,36H,8-9,14-19H2,1-5H3/t28-,30-/m0/s1
InChIKeyHZRNUGHAXORMCF-JDXGNMNLSA-N
MW495.68 g/mol
LogP5.74
Rot. Bonds10

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

1-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-3-propan-2-ylbenzimidazol-2-one (PubChem CID 18631054) has the molecular formula C30H42FN3O2 and a molecular weight of 495.68 g/mol. Its IUPAC name is 1-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-3-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-3-propan-2-ylbenzimidazol-2-one
PubChem CID18631054
Molecular FormulaC30H42FN3O2
Molecular Weight495.68 g/mol
Exact Mass495.33
IUPAC Name1-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCC(C)[C@H]1c2ccc(F)cc2CC[C@]1(O)CCN(C)CCCCn1c(=O)n(C(C)C)c2ccccc21
InChIInChI=1S/C30H42FN3O2/c1-21(2)28-25-13-12-24(31)20-23(25)14-15-30(28,36)16-19-32(5)17-8-9-18-33-26-10-6-7-11-27(26)34(22(3)4)29(33)35/h6-7,10-13,20-22,28,36H,8-9,14-19H2,1-5H3/t28-,30-/m0/s1
InChIKeyHZRNUGHAXORMCF-JDXGNMNLSA-N
XLogP5.74
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.68
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-3-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 1-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-3-propan-2-ylbenzimidazol-2-one (CID 18631054) is 1-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-3-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 1-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-3-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 1-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-3-propan-2-ylbenzimidazol-2-one is CC(C)[C@H]1c2ccc(F)cc2CC[C@]1(O)CCN(C)CCCCn1c(=O)n(C(C)C)c2ccccc21.
What is the InChIKey of 1-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-3-propan-2-ylbenzimidazol-2-one?
The InChIKey is HZRNUGHAXORMCF-JDXGNMNLSA-N. The full InChI is InChI=1S/C30H42FN3O2/c1-21(2)28-25-13-12-24(31)20-23(25)14-15-30(28,36)16-19-32(5)17-8-9-18-33-26-10-6-7-11-27(26)34(22(3)4)29(33)35/h6-7,10-13,20-22,28,36H,8-9,14-19H2,1-5H3/t28-,30-/m0/s1.
What are the key properties of 1-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-3-propan-2-ylbenzimidazol-2-one?
1-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-3-propan-2-ylbenzimidazol-2-one has a molecular weight of 495.68 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-3-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 18631054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).