(5R,7S)-4-amino-8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one

C19H25FN4O — CID 66792632

IUPAC(5R,7S)-4-amino-8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
SMILESC[C@H]1C[C@]2(CCN1CC1CCC1)C(N)=NC(=O)N2c1cccc(F)c1
InChIInChI=1S/C19H25FN4O/c1-13-11-19(8-9-23(13)12-14-4-2-5-14)17(21)22-18(25)24(19)16-7-3-6-15(20)10-16/h3,6-7,10,13-14H,2,4-5,8-9,11-12H2,1H3,(H2,21,22,25)/t13-,19+/m0/s1
InChIKeyVRSPSKRRVJYJSF-ORAYPTAESA-N
MW344.43 g/mol
LogP3.15
Rot. Bonds3

About (5R,7S)-4-amino-8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one

(5R,7S)-4-amino-8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 66792632) has the molecular formula C19H25FN4O and a molecular weight of 344.43 g/mol. Its IUPAC name is (5R,7S)-4-amino-8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name(5R,7S)-4-amino-8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID66792632
Molecular FormulaC19H25FN4O
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Name(5R,7S)-4-amino-8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
SMILESC[C@H]1C[C@]2(CCN1CC1CCC1)C(N)=NC(=O)N2c1cccc(F)c1
InChIInChI=1S/C19H25FN4O/c1-13-11-19(8-9-23(13)12-14-4-2-5-14)17(21)22-18(25)24(19)16-7-3-6-15(20)10-16/h3,6-7,10,13-14H,2,4-5,8-9,11-12H2,1H3,(H2,21,22,25)/t13-,19+/m0/s1
InChIKeyVRSPSKRRVJYJSF-ORAYPTAESA-N
XLogP3.15
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-4-ylidene]carbamic acid
CID 173115388
(5R,7R)-8-but-2-ynyl-4-(1,3-dihydroisoindol-2-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 24955913
(5S,7R)-4-amino-8-benzyl-6-(2,3-difluorocyclohexyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 87867917
(5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
CID 173018879
(5R,7S)-8-[[4-(cyclobutylmethyl)-1,3-thiazol-5-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67405807
2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium
CID 154553167
(5R,7S)-8-benzyl-1-(3-fluorophenyl)-7-methyl-4-spiro[2.5]octan-6-ylimino-1,3,8-triazaspiro[4.5]decan-2-one
CID 135416370
(5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
CID 173018933
4-(cyclobutylmethyl)-5-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-oxazole
CID 123311337
1-(3-fluorophenyl)-7-methyl-2,4-dioxo-1,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 71117238
(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 135497885
(7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 66790225

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-4-amino-8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of (5R,7S)-4-amino-8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one (CID 66792632) is (5R,7S)-4-amino-8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for (5R,7S)-4-amino-8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for (5R,7S)-4-amino-8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one is C[C@H]1C[C@]2(CCN1CC1CCC1)C(N)=NC(=O)N2c1cccc(F)c1.
What is the InChIKey of (5R,7S)-4-amino-8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is VRSPSKRRVJYJSF-ORAYPTAESA-N. The full InChI is InChI=1S/C19H25FN4O/c1-13-11-19(8-9-23(13)12-14-4-2-5-14)17(21)22-18(25)24(19)16-7-3-6-15(20)10-16/h3,6-7,10,13-14H,2,4-5,8-9,11-12H2,1H3,(H2,21,22,25)/t13-,19+/m0/s1.
What are the key properties of (5R,7S)-4-amino-8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
(5R,7S)-4-amino-8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 344.43 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-4-amino-8-(cyclobutylmethyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 66792632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).