5-[4-[4-(aminomethyl)-2-fluorophenyl]-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one

C28H33FN4O2 — CID 129173406

IUPAC5-[4-[4-(aminomethyl)-2-fluorophenyl]-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
SMILESCC1=C(C2=NC3(CC3)C(=O)N2CC2CN(C(=O)C3(C)CC3)C2)CCC(c2ccc(CN)cc2F)=C1
InChIInChI=1S/C28H33FN4O2/c1-17-11-20(22-5-3-18(13-30)12-23(22)29)4-6-21(17)24-31-28(9-10-28)26(35)33(24)16-19-14-32(15-19)25(34)27(2)7-8-27/h3,5,11-12,19H,4,6-10,13-16,30H2,1-2H3
InChIKeyCOMJGEWPPDXKLT-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.81
Rot. Bonds6

About 5-[4-[4-(aminomethyl)-2-fluorophenyl]-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one

5-[4-[4-(aminomethyl)-2-fluorophenyl]-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one (PubChem CID 129173406) has the molecular formula C28H33FN4O2 and a molecular weight of 476.60 g/mol. Its IUPAC name is 5-[4-[4-(aminomethyl)-2-fluorophenyl]-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one.

Molecular Properties

Compound Name5-[4-[4-(aminomethyl)-2-fluorophenyl]-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
PubChem CID129173406
Molecular FormulaC28H33FN4O2
Molecular Weight476.60 g/mol
Exact Mass476.26
IUPAC Name5-[4-[4-(aminomethyl)-2-fluorophenyl]-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
SMILESCC1=C(C2=NC3(CC3)C(=O)N2CC2CN(C(=O)C3(C)CC3)C2)CCC(c2ccc(CN)cc2F)=C1
InChIInChI=1S/C28H33FN4O2/c1-17-11-20(22-5-3-18(13-30)12-23(22)29)4-6-21(17)24-31-28(9-10-28)26(35)33(24)16-19-14-32(15-19)25(34)27(2)7-8-27/h3,5,11-12,19H,4,6-10,13-16,30H2,1-2H3
InChIKeyCOMJGEWPPDXKLT-UHFFFAOYSA-N
XLogP3.81
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[4-[4-(aminomethyl)-2-fluorophenyl]-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one with MolForge

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Related Compounds

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
5-[2-fluoro-4-(6-fluoronaphthalen-2-yl)phenyl]-6-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 144586703
2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethyl-3-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]imidazol-4-one
CID 118125397
5-[4-(6-chloronaphthalen-2-yl)-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]heptan-7-one
CID 129173516
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
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 129173121
3-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-2-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 123557237
N-[4-(aminomethyl)-2-fluorophenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107174661
N-[(1R)-5-[4-[6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl]phenyl]-1-fluorocyclohexa-2,4-dien-1-yl]cyclopropanesulfonamide
CID 154402659
N-[4-(aminomethyl)-2-fluorophenyl]-2,2-dimethylcyclohexane-1-carboxamide
CID 107174662
5-[3-[4-(aminomethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)piperidin-2-one
CID 139013919
6-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[5-(1H-indol-6-yl)thiophen-2-yl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 123173310

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(aminomethyl)-2-fluorophenyl]-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The IUPAC name of 5-[4-[4-(aminomethyl)-2-fluorophenyl]-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one (CID 129173406) is 5-[4-[4-(aminomethyl)-2-fluorophenyl]-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one.
What is the SMILES notation for 5-[4-[4-(aminomethyl)-2-fluorophenyl]-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The canonical SMILES for 5-[4-[4-(aminomethyl)-2-fluorophenyl]-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one is CC1=C(C2=NC3(CC3)C(=O)N2CC2CN(C(=O)C3(C)CC3)C2)CCC(c2ccc(CN)cc2F)=C1.
What is the InChIKey of 5-[4-[4-(aminomethyl)-2-fluorophenyl]-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
The InChIKey is COMJGEWPPDXKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O2/c1-17-11-20(22-5-3-18(13-30)12-23(22)29)4-6-21(17)24-31-28(9-10-28)26(35)33(24)16-19-14-32(15-19)25(34)27(2)7-8-27/h3,5,11-12,19H,4,6-10,13-16,30H2,1-2H3.
What are the key properties of 5-[4-[4-(aminomethyl)-2-fluorophenyl]-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one?
5-[4-[4-(aminomethyl)-2-fluorophenyl]-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one has a molecular weight of 476.60 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(aminomethyl)-2-fluorophenyl]-2-methylcyclohexa-1,3-dien-1-yl]-6-[[1-(1-methylcyclopropanecarbonyl)azetidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one is sourced from PubChem (CID 129173406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).