8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one

C27H40FN3O4 — CID 130202960

IUPAC8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CC1(O)CCOCC1)C(=O)N2CC1(O)CCC1
InChIInChI=1S/C27H40FN3O4/c1-29(2)27(21-5-3-6-22(28)17-21)11-9-24(10-12-27)18-30(19-26(34)13-15-35-16-14-26)23(32)31(24)20-25(33)7-4-8-25/h3,5-6,17,33-34H,4,7-16,18-20H2,1-2H3
InChIKeyOWNPETPTBBKTQH-UHFFFAOYSA-N
MW489.63 g/mol
LogP3.09
Rot. Bonds6

About 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one

8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130202960) has the molecular formula C27H40FN3O4 and a molecular weight of 489.63 g/mol. Its IUPAC name is 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130202960
Molecular FormulaC27H40FN3O4
Molecular Weight489.63 g/mol
Exact Mass489.30
IUPAC Name8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CC1(O)CCOCC1)C(=O)N2CC1(O)CCC1
InChIInChI=1S/C27H40FN3O4/c1-29(2)27(21-5-3-6-22(28)17-21)11-9-24(10-12-27)18-30(19-26(34)13-15-35-16-14-26)23(32)31(24)20-25(33)7-4-8-25/h3,5-6,17,33-34H,4,7-16,18-20H2,1-2H3
InChIKeyOWNPETPTBBKTQH-UHFFFAOYSA-N
XLogP3.09
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

US10807989, Example SC_1345
CID 130200483
US10807989, Example SC_1359
CID 130200636
US10807989, Example SC_1318
CID 130200507
US10807989, Example SC_1302
CID 130200509
US10807989, Example SC_1063
CID 130200643
US10807989, Example SC_1304
CID 130200696
US10807989, Example SC_1355
CID 130200710
US10793528, Example SC_5017
CID 130200949
US10793528, Example SC_5076
CID 130201207
US10807989, Example SC_1058
CID 130201227
US10829480, Example SC_2177
CID 130202392
US10829480, Example SC_2174
CID 130202427

Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one (CID 130202960) is 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CC1(O)CCOCC1)C(=O)N2CC1(O)CCC1.
What is the InChIKey of 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is OWNPETPTBBKTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN3O4/c1-29(2)27(21-5-3-6-22(28)17-21)11-9-24(10-12-27)18-30(19-26(34)13-15-35-16-14-26)23(32)31(24)20-25(33)7-4-8-25/h3,5-6,17,33-34H,4,7-16,18-20H2,1-2H3.
What are the key properties of 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 489.63 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130202960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).