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

C27H36FN3O2 — CID 18631052

IUPAC3-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-1H-benzimidazol-2-one
SMILESCC(C)[C@H]1c2ccc(F)cc2CC[C@]1(O)CCN(C)CCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C27H36FN3O2/c1-19(2)25-22-11-10-21(28)18-20(22)12-13-27(25,33)14-17-30(3)15-6-7-16-31-24-9-5-4-8-23(24)29-26(31)32/h4-5,8-11,18-19,25,33H,6-7,12-17H2,1-3H3,(H,29,32)/t25-,27-/m0/s1
InChIKeyMMBGKKJJPNUBEY-BDYUSTAISA-N
MW453.60 g/mol
LogP4.69
Rot. Bonds9

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

3-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-1H-benzimidazol-2-one (PubChem CID 18631052) has the molecular formula C27H36FN3O2 and a molecular weight of 453.60 g/mol. Its IUPAC name is 3-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-1H-benzimidazol-2-one
PubChem CID18631052
Molecular FormulaC27H36FN3O2
Molecular Weight453.60 g/mol
Exact Mass453.28
IUPAC Name3-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-1H-benzimidazol-2-one
SMILESCC(C)[C@H]1c2ccc(F)cc2CC[C@]1(O)CCN(C)CCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C27H36FN3O2/c1-19(2)25-22-11-10-21(28)18-20(22)12-13-27(25,33)14-17-30(3)15-6-7-16-31-24-9-5-4-8-23(24)29-26(31)32/h4-5,8-11,18-19,25,33H,6-7,12-17H2,1-3H3,(H,29,32)/t25-,27-/m0/s1
InChIKeyMMBGKKJJPNUBEY-BDYUSTAISA-N
XLogP4.69
TPSA61.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-1H-benzimidazol-2-one (CID 18631052) is 3-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-1H-benzimidazol-2-one is CC(C)[C@H]1c2ccc(F)cc2CC[C@]1(O)CCN(C)CCCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-1H-benzimidazol-2-one?
The InChIKey is MMBGKKJJPNUBEY-BDYUSTAISA-N. The full InChI is InChI=1S/C27H36FN3O2/c1-19(2)25-22-11-10-21(28)18-20(22)12-13-27(25,33)14-17-30(3)15-6-7-16-31-24-9-5-4-8-23(24)29-26(31)32/h4-5,8-11,18-19,25,33H,6-7,12-17H2,1-3H3,(H,29,32)/t25-,27-/m0/s1.
What are the key properties of 3-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-1H-benzimidazol-2-one?
3-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-1H-benzimidazol-2-one has a molecular weight of 453.60 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(1S,2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]ethyl-methylamino]butyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 18631052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).