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

C27H42FN3O4 — CID 138512700

IUPAC8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-ol
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CC1(O)CCOCC1)C(O)N2CC1(O)CCC1
InChIInChI=1S/C27H42FN3O4/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/h3,5-6,17,23,32-34H,4,7-16,18-20H2,1-2H3
InChIKeyNMCCUBXSVCCBKE-UHFFFAOYSA-N
MW491.65 g/mol
LogP2.25
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-ol

8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-ol (PubChem CID 138512700) has the molecular formula C27H42FN3O4 and a molecular weight of 491.65 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-ol.

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-ol
PubChem CID138512700
Molecular FormulaC27H42FN3O4
Molecular Weight491.65 g/mol
Exact Mass491.32
IUPAC Name8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-ol
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CC1(O)CCOCC1)C(O)N2CC1(O)CCC1
InChIInChI=1S/C27H42FN3O4/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/h3,5-6,17,23,32-34H,4,7-16,18-20H2,1-2H3
InChIKeyNMCCUBXSVCCBKE-UHFFFAOYSA-N
XLogP2.25
TPSA79.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-ol?
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-ol (CID 138512700) is 8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-ol.
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-ol?
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-ol 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-ol?
The InChIKey is NMCCUBXSVCCBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42FN3O4/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/h3,5-6,17,23,32-34H,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-ol?
8-(dimethylamino)-8-(3-fluorophenyl)-1-[(1-hydroxycyclobutyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-ol has a molecular weight of 491.65 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-ol is sourced from PubChem (CID 138512700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).