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

C26H38FN3O3 — CID 130202973

IUPAC1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-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)N2CC1CC1
InChIInChI=1S/C26H38FN3O3/c1-28(2)26(21-4-3-5-22(27)16-21)10-8-24(9-11-26)18-29(19-25(32)12-14-33-15-13-25)23(31)30(24)17-20-6-7-20/h3-5,16,20,32H,6-15,17-19H2,1-2H3
InChIKeyVWKKHMHIVPXXCH-UHFFFAOYSA-N
MW459.61 g/mol
LogP3.58
Rot. Bonds6

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

1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130202973) has the molecular formula C26H38FN3O3 and a molecular weight of 459.61 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130202973
Molecular FormulaC26H38FN3O3
Molecular Weight459.61 g/mol
Exact Mass459.29
IUPAC Name1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-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)N2CC1CC1
InChIInChI=1S/C26H38FN3O3/c1-28(2)26(21-4-3-5-22(27)16-21)10-8-24(9-11-26)18-29(19-25(32)12-14-33-15-13-25)23(31)30(24)17-20-6-7-20/h3-5,16,20,32H,6-15,17-19H2,1-2H3
InChIKeyVWKKHMHIVPXXCH-UHFFFAOYSA-N
XLogP3.58
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10738015, Example SC-42
CID 137407689
US10807989, Example SC_1318
CID 130200507
US10807989, Example SC_1357
CID 130200582
US10807989, Example SC_1063
CID 130200643
US10829480, Example SC_2177
CID 130202392
US10829480, Example SC_2174
CID 130202427
US10829480, Example SC_2124
CID 130202491
US10793556, Example SC_4022
CID 130202884
8-(Dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-1,3-diazaspiro[4.5]decan-2-one
CID 130200657
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
1-(Cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(1,1,4-trihydroxythian-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one
CID 130202965
1-(Dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one
CID 135334522

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one (CID 130202973) is 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-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)N2CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is VWKKHMHIVPXXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN3O3/c1-28(2)26(21-4-3-5-22(27)16-21)10-8-24(9-11-26)18-29(19-25(32)12-14-33-15-13-25)23(31)30(24)17-20-6-7-20/h3-5,16,20,32H,6-15,17-19H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one?
1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 459.61 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130202973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).