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

C23H25FN2O3 — CID 67405084

IUPAC(5S,7R)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCOc1cc(CN2CC[C@@]3(C=CC(=O)N3c3cccc(F)c3)C[C@H]2C)ccc1O
InChIInChI=1S/C23H25FN2O3/c1-16-14-23(9-8-22(28)26(23)19-5-3-4-18(24)13-19)10-11-25(16)15-17-6-7-20(27)21(12-17)29-2/h3-9,12-13,16,27H,10-11,14-15H2,1-2H3/t16-,23+/m1/s1
InChIKeyRGZMUDUBVXKPLL-MWTRTKDXSA-N
MW396.46 g/mol
LogP3.87
Rot. Bonds4

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

(5S,7R)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 67405084) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is (5S,7R)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-methoxyphenyl)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-methoxyphenyl)methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID67405084
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name(5S,7R)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCOc1cc(CN2CC[C@@]3(C=CC(=O)N3c3cccc(F)c3)C[C@H]2C)ccc1O
InChIInChI=1S/C23H25FN2O3/c1-16-14-23(9-8-22(28)26(23)19-5-3-4-18(24)13-19)10-11-25(16)15-17-6-7-20(27)21(12-17)29-2/h3-9,12-13,16,27H,10-11,14-15H2,1-2H3/t16-,23+/m1/s1
InChIKeyRGZMUDUBVXKPLL-MWTRTKDXSA-N
XLogP3.87
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
(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
(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
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
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
(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)-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)-7-methyl-3-(1,2-oxazol-4-yl)-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol
CID 66930807
2-(2-ethylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol
CID 57475554
4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-3-(1,2-oxazol-4-yl)-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol
CID 66930804

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-methoxyphenyl)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-methoxyphenyl)methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 67405084) is (5S,7R)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one is COc1cc(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-methoxyphenyl)methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is RGZMUDUBVXKPLL-MWTRTKDXSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-16-14-23(9-8-22(28)26(23)19-5-3-4-18(24)13-19)10-11-25(16)15-17-6-7-20(27)21(12-17)29-2/h3-9,12-13,16,27H,10-11,14-15H2,1-2H3/t16-,23+/m1/s1.
What are the key properties of (5S,7R)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one?
(5S,7R)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 396.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 67405084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).