(5S,7R)-1-(3-fluorophenyl)-8-[[4-hydroxy-3-(5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one

C26H27FN4O2 — CID 71137229

IUPAC(5S,7R)-1-(3-fluorophenyl)-8-[[4-hydroxy-3-(5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccnn1-c1cc(CN2CC[C@@]3(C=CC(=O)N3c3cccc(F)c3)C[C@H]2C)ccc1O
InChIInChI=1S/C26H27FN4O2/c1-18-9-12-28-31(18)23-14-20(6-7-24(23)32)17-29-13-11-26(16-19(29)2)10-8-25(33)30(26)22-5-3-4-21(27)15-22/h3-10,12,14-15,19,32H,11,13,16-17H2,1-2H3/t19-,26+/m1/s1
InChIKeyQXBUGSZZZTVKDC-BCHFMIIMSA-N
MW446.53 g/mol
LogP4.35
Rot. Bonds4

About (5S,7R)-1-(3-fluorophenyl)-8-[[4-hydroxy-3-(5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one

(5S,7R)-1-(3-fluorophenyl)-8-[[4-hydroxy-3-(5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 71137229) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is (5S,7R)-1-(3-fluorophenyl)-8-[[4-hydroxy-3-(5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name(5S,7R)-1-(3-fluorophenyl)-8-[[4-hydroxy-3-(5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID71137229
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name(5S,7R)-1-(3-fluorophenyl)-8-[[4-hydroxy-3-(5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccnn1-c1cc(CN2CC[C@@]3(C=CC(=O)N3c3cccc(F)c3)C[C@H]2C)ccc1O
InChIInChI=1S/C26H27FN4O2/c1-18-9-12-28-31(18)23-14-20(6-7-24(23)32)17-29-13-11-26(16-19(29)2)10-8-25(33)30(26)22-5-3-4-21(27)15-22/h3-10,12,14-15,19,32H,11,13,16-17H2,1-2H3/t19-,26+/m1/s1
InChIKeyQXBUGSZZZTVKDC-BCHFMIIMSA-N
XLogP4.35
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S,7R)-1-(3-fluorophenyl)-8-[[4-hydroxy-3-(5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,7R)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67405084
(5S,7R)-8-[[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67406362
(5S,7R)-8-[(6-fluoro-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67406387
(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
(5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58432822
(5R,7S)-8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride
CID 46208219
(5S,7R)-8-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67408616
4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol
CID 151020547
4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol
CID 57475556
2-(4-fluoro-2-methylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenol
CID 44515052
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylphenyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 46207823
(5S,7R)-1-(3-fluorophenyl)-8-(1H-indol-5-ylmethyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 67407857

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-1-(3-fluorophenyl)-8-[[4-hydroxy-3-(5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of (5S,7R)-1-(3-fluorophenyl)-8-[[4-hydroxy-3-(5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 71137229) is (5S,7R)-1-(3-fluorophenyl)-8-[[4-hydroxy-3-(5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for (5S,7R)-1-(3-fluorophenyl)-8-[[4-hydroxy-3-(5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for (5S,7R)-1-(3-fluorophenyl)-8-[[4-hydroxy-3-(5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one is Cc1ccnn1-c1cc(CN2CC[C@@]3(C=CC(=O)N3c3cccc(F)c3)C[C@H]2C)ccc1O.
What is the InChIKey of (5S,7R)-1-(3-fluorophenyl)-8-[[4-hydroxy-3-(5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is QXBUGSZZZTVKDC-BCHFMIIMSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-18-9-12-28-31(18)23-14-20(6-7-24(23)32)17-29-13-11-26(16-19(29)2)10-8-25(33)30(26)22-5-3-4-21(27)15-22/h3-10,12,14-15,19,32H,11,13,16-17H2,1-2H3/t19-,26+/m1/s1.
What are the key properties of (5S,7R)-1-(3-fluorophenyl)-8-[[4-hydroxy-3-(5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one?
(5S,7R)-1-(3-fluorophenyl)-8-[[4-hydroxy-3-(5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 446.53 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-1-(3-fluorophenyl)-8-[[4-hydroxy-3-(5-methylpyrazol-1-yl)phenyl]methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 71137229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).