8-(1,2-dihydroacenaphthylen-1-yl)-3-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one

C30H35FN4O2 — CID 10413728

IUPAC8-(1,2-dihydroacenaphthylen-1-yl)-3-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCN(C)C[C@@H](O)CN1CN(c2ccc(F)cc2)C2(CCN(C3Cc4cccc5cccc3c45)CC2)C1=O
InChIInChI=1S/C30H35FN4O2/c1-32(2)18-25(36)19-34-20-35(24-11-9-23(31)10-12-24)30(29(34)37)13-15-33(16-14-30)27-17-22-7-3-5-21-6-4-8-26(27)28(21)22/h3-12,25,27,36H,13-20H2,1-2H3/t25-,27?/m1/s1
InChIKeyXNCRRQIJPWHAPA-CSMDKSQMSA-N
MW502.63 g/mol
LogP3.64
Rot. Bonds6

About 8-(1,2-dihydroacenaphthylen-1-yl)-3-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one

8-(1,2-dihydroacenaphthylen-1-yl)-3-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 10413728) has the molecular formula C30H35FN4O2 and a molecular weight of 502.63 g/mol. Its IUPAC name is 8-(1,2-dihydroacenaphthylen-1-yl)-3-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-(1,2-dihydroacenaphthylen-1-yl)-3-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID10413728
Molecular FormulaC30H35FN4O2
Molecular Weight502.63 g/mol
Exact Mass502.27
IUPAC Name8-(1,2-dihydroacenaphthylen-1-yl)-3-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCN(C)C[C@@H](O)CN1CN(c2ccc(F)cc2)C2(CCN(C3Cc4cccc5cccc3c45)CC2)C1=O
InChIInChI=1S/C30H35FN4O2/c1-32(2)18-25(36)19-34-20-35(24-11-9-23(31)10-12-24)30(29(34)37)13-15-33(16-14-30)27-17-22-7-3-5-21-6-4-8-26(27)28(21)22/h3-12,25,27,36H,13-20H2,1-2H3/t25-,27?/m1/s1
InChIKeyXNCRRQIJPWHAPA-CSMDKSQMSA-N
XLogP3.64
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(1,2-dihydroacenaphthylen-1-yl)-3-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(1,2-dihydroacenaphthylen-1-yl)-3-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-(1,2-dihydroacenaphthylen-1-yl)-3-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 10413728) is 8-(1,2-dihydroacenaphthylen-1-yl)-3-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-(1,2-dihydroacenaphthylen-1-yl)-3-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-(1,2-dihydroacenaphthylen-1-yl)-3-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is CN(C)C[C@@H](O)CN1CN(c2ccc(F)cc2)C2(CCN(C3Cc4cccc5cccc3c45)CC2)C1=O.
What is the InChIKey of 8-(1,2-dihydroacenaphthylen-1-yl)-3-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is XNCRRQIJPWHAPA-CSMDKSQMSA-N. The full InChI is InChI=1S/C30H35FN4O2/c1-32(2)18-25(36)19-34-20-35(24-11-9-23(31)10-12-24)30(29(34)37)13-15-33(16-14-30)27-17-22-7-3-5-21-6-4-8-26(27)28(21)22/h3-12,25,27,36H,13-20H2,1-2H3/t25-,27?/m1/s1.
What are the key properties of 8-(1,2-dihydroacenaphthylen-1-yl)-3-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
8-(1,2-dihydroacenaphthylen-1-yl)-3-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 502.63 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,2-dihydroacenaphthylen-1-yl)-3-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 10413728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).