5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-[4-(2-hydroxypropan-2-yl)phenyl]-5,7-diazaspiro[3.4]octan-6-one

C27H34FN3O2 — CID 137407677

IUPAC5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-[4-(2-hydroxypropan-2-yl)phenyl]-5,7-diazaspiro[3.4]octan-6-one
SMILESCN(C)C1(c2cccc(F)c2)CC2(CN(c3ccc(C(C)(C)O)cc3)C(=O)N2CC2CC2)C1
InChIInChI=1S/C27H34FN3O2/c1-25(2,33)20-10-12-23(13-11-20)30-18-26(31(24(30)32)15-19-8-9-19)16-27(17-26,29(3)4)21-6-5-7-22(28)14-21/h5-7,10-14,19,33H,8-9,15-18H2,1-4H3
InChIKeyHQBWENCIVSLAJM-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.69
Rot. Bonds6

About 5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-[4-(2-hydroxypropan-2-yl)phenyl]-5,7-diazaspiro[3.4]octan-6-one

5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-[4-(2-hydroxypropan-2-yl)phenyl]-5,7-diazaspiro[3.4]octan-6-one (PubChem CID 137407677) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-[4-(2-hydroxypropan-2-yl)phenyl]-5,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-[4-(2-hydroxypropan-2-yl)phenyl]-5,7-diazaspiro[3.4]octan-6-one
PubChem CID137407677
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-[4-(2-hydroxypropan-2-yl)phenyl]-5,7-diazaspiro[3.4]octan-6-one
SMILESCN(C)C1(c2cccc(F)c2)CC2(CN(c3ccc(C(C)(C)O)cc3)C(=O)N2CC2CC2)C1
InChIInChI=1S/C27H34FN3O2/c1-25(2,33)20-10-12-23(13-11-20)30-18-26(31(24(30)32)15-19-8-9-19)16-27(17-26,29(3)4)21-6-5-7-22(28)14-21/h5-7,10-14,19,33H,8-9,15-18H2,1-4H3
InChIKeyHQBWENCIVSLAJM-UHFFFAOYSA-N
XLogP4.69
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Ethyl-3,3-dimethyl-1-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]urea
CID 11646151
US10738015, Example SC-21
CID 137407638
5-(4-fluorophenyl)-5-hydroxy-N-(4-methylphenyl)-octahydrocyclopenta[c] pyrrole-2-carboxamide
CID 117985719
5-{[4-(2-Fluorophenyl)-4-hydroxypiperidin-1-YL]methyl}-1,3-dimethyl-1,3-benzodiazol-2-one
CID 16676296
N-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 10112339
1-Butyl-3-cyclohexyl-3-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 10183543
1-Butyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-dimethylurea
CID 10200143
1-(3-Cyclohexylphenyl)-3-[2-fluoro-4-(hydroxymethyl)phenyl]imidazolidin-2-one
CID 59456835
1-(3-Benzylphenyl)-3-[2-fluoro-4-(hydroxymethyl)phenyl]imidazolidin-2-one
CID 59456851
1-Cyclohexyl-1,3-diethyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 87457428
1,3-Diethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-hydroxy-2-methylpropyl)urea
CID 87457845
5-(4-fluorophenyl)-5-hydroxy-N-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 117979639

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-[4-(2-hydroxypropan-2-yl)phenyl]-5,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-[4-(2-hydroxypropan-2-yl)phenyl]-5,7-diazaspiro[3.4]octan-6-one (CID 137407677) is 5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-[4-(2-hydroxypropan-2-yl)phenyl]-5,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-[4-(2-hydroxypropan-2-yl)phenyl]-5,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-[4-(2-hydroxypropan-2-yl)phenyl]-5,7-diazaspiro[3.4]octan-6-one is CN(C)C1(c2cccc(F)c2)CC2(CN(c3ccc(C(C)(C)O)cc3)C(=O)N2CC2CC2)C1.
What is the InChIKey of 5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-[4-(2-hydroxypropan-2-yl)phenyl]-5,7-diazaspiro[3.4]octan-6-one?
The InChIKey is HQBWENCIVSLAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-25(2,33)20-10-12-23(13-11-20)30-18-26(31(24(30)32)15-19-8-9-19)16-27(17-26,29(3)4)21-6-5-7-22(28)14-21/h5-7,10-14,19,33H,8-9,15-18H2,1-4H3.
What are the key properties of 5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-[4-(2-hydroxypropan-2-yl)phenyl]-5,7-diazaspiro[3.4]octan-6-one?
5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-[4-(2-hydroxypropan-2-yl)phenyl]-5,7-diazaspiro[3.4]octan-6-one has a molecular weight of 451.59 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-[4-(2-hydroxypropan-2-yl)phenyl]-5,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137407677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).