6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]propyl]-5-[4-(3-fluorophenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one

C28H30FN3O2 — CID 123959052

IUPAC6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]propyl]-5-[4-(3-fluorophenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
SMILESCC(CN1C(=O)C2(CC2)N=C1c1ccc(-c2cccc(F)c2)cc1)C1CCN(C(=O)C2CC2)C1
InChIInChI=1S/C28H30FN3O2/c1-18(23-11-14-31(17-23)26(33)21-9-10-21)16-32-25(30-28(12-13-28)27(32)34)20-7-5-19(6-8-20)22-3-2-4-24(29)15-22/h2-8,15,18,21,23H,9-14,16-17H2,1H3
InChIKeySWTWGQIQAFGDMH-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.51
Rot. Bonds6

About 6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]propyl]-5-[4-(3-fluorophenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one

6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]propyl]-5-[4-(3-fluorophenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one (PubChem CID 123959052) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]propyl]-5-[4-(3-fluorophenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one.

Molecular Properties

Compound Name6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]propyl]-5-[4-(3-fluorophenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
PubChem CID123959052
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]propyl]-5-[4-(3-fluorophenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
SMILESCC(CN1C(=O)C2(CC2)N=C1c1ccc(-c2cccc(F)c2)cc1)C1CCN(C(=O)C2CC2)C1
InChIInChI=1S/C28H30FN3O2/c1-18(23-11-14-31(17-23)26(33)21-9-10-21)16-32-25(30-28(12-13-28)27(32)34)20-7-5-19(6-8-20)22-3-2-4-24(29)15-22/h2-8,15,18,21,23H,9-14,16-17H2,1H3
InChIKeySWTWGQIQAFGDMH-UHFFFAOYSA-N
XLogP4.51
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl(pyrrolidin-1-yl)methanone;6-ethyl-5-[4-(3-methylphenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 144586737
2-[4-(1-benzofuran-5-yl)phenyl]-3-[2-[1-(2-methyloxane-3-carbonyl)pyrrolidin-3-yl]propyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 123259759
6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]ethyl]-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 118619963
8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 90001656
1-(cyclopropanecarbonyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
CID 45236502
8-acetyl-2-[4-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)phenyl]-3-ethyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(pyrrolidin-1-yl)methanone
CID 144586676
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1-methylindazol-5-yl)phenyl]-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 123678001
6-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-5-[2-fluoro-4-(8-hydroxynaphthalen-2-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 136640792
3-butyl-2-(4-isoquinolin-6-ylphenyl)-8-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;cyclopropyl(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 144586761
6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[3-fluoro-4-(1H-indol-6-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 123638207
(3S)-1-(cyclopentanecarbonyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
CID 42567058
6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[2-methyl-4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 90002038

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]propyl]-5-[4-(3-fluorophenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The IUPAC name of 6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]propyl]-5-[4-(3-fluorophenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one (CID 123959052) is 6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]propyl]-5-[4-(3-fluorophenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one.
What is the SMILES notation for 6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]propyl]-5-[4-(3-fluorophenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The canonical SMILES for 6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]propyl]-5-[4-(3-fluorophenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one is CC(CN1C(=O)C2(CC2)N=C1c1ccc(-c2cccc(F)c2)cc1)C1CCN(C(=O)C2CC2)C1.
What is the InChIKey of 6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]propyl]-5-[4-(3-fluorophenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The InChIKey is SWTWGQIQAFGDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-18(23-11-14-31(17-23)26(33)21-9-10-21)16-32-25(30-28(12-13-28)27(32)34)20-7-5-19(6-8-20)22-3-2-4-24(29)15-22/h2-8,15,18,21,23H,9-14,16-17H2,1H3.
What are the key properties of 6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]propyl]-5-[4-(3-fluorophenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]propyl]-5-[4-(3-fluorophenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one has a molecular weight of 459.57 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]propyl]-5-[4-(3-fluorophenyl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one is sourced from PubChem (CID 123959052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).