(5S,7R)-1-(3-fluorophenyl)-8-(1H-indol-5-ylmethyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one

C24H26FN3O — CID 67407857

IUPAC(5S,7R)-1-(3-fluorophenyl)-8-(1H-indol-5-ylmethyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
SMILESC[C@@H]1C[C@]2(CCC(=O)N2c2cccc(F)c2)CCN1Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C24H26FN3O/c1-17-15-24(9-7-23(29)28(24)21-4-2-3-20(25)14-21)10-12-27(17)16-18-5-6-22-19(13-18)8-11-26-22/h2-6,8,11,13-14,17,26H,7,9-10,12,15-16H2,1H3/t17-,24+/m1/s1
InChIKeyQMHHRXAXJLLKAH-OSPHWJPCSA-N
MW391.49 g/mol
LogP4.86
Rot. Bonds3

About (5S,7R)-1-(3-fluorophenyl)-8-(1H-indol-5-ylmethyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one

(5S,7R)-1-(3-fluorophenyl)-8-(1H-indol-5-ylmethyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 67407857) has the molecular formula C24H26FN3O and a molecular weight of 391.49 g/mol. Its IUPAC name is (5S,7R)-1-(3-fluorophenyl)-8-(1H-indol-5-ylmethyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5S,7R)-1-(3-fluorophenyl)-8-(1H-indol-5-ylmethyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
PubChem CID67407857
Molecular FormulaC24H26FN3O
Molecular Weight391.49 g/mol
Exact Mass391.21
IUPAC Name(5S,7R)-1-(3-fluorophenyl)-8-(1H-indol-5-ylmethyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
SMILESC[C@@H]1C[C@]2(CCC(=O)N2c2cccc(F)c2)CCN1Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C24H26FN3O/c1-17-15-24(9-7-23(29)28(24)21-4-2-3-20(25)14-21)10-12-27(17)16-18-5-6-22-19(13-18)8-11-26-22/h2-6,8,11,13-14,17,26H,7,9-10,12,15-16H2,1H3/t17-,24+/m1/s1
InChIKeyQMHHRXAXJLLKAH-OSPHWJPCSA-N
XLogP4.86
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5R,7S)-8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride
CID 46208219
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylphenyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 46207823
(5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 46208224
8-[(5-bromo-2-fluorophenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 77285506
(5S,7R)-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 67406261
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[5-(2-methylpropyl)-1,3-oxazol-4-yl]methyl]-1,8-diazaspiro[4.5]decan-2-one;hydrochloride
CID 46208217
(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 46207946
(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)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67405084
(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid
CID 46207945
(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)-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

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-1-(3-fluorophenyl)-8-(1H-indol-5-ylmethyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of (5S,7R)-1-(3-fluorophenyl)-8-(1H-indol-5-ylmethyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one (CID 67407857) is (5S,7R)-1-(3-fluorophenyl)-8-(1H-indol-5-ylmethyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (5S,7R)-1-(3-fluorophenyl)-8-(1H-indol-5-ylmethyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (5S,7R)-1-(3-fluorophenyl)-8-(1H-indol-5-ylmethyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one is C[C@@H]1C[C@]2(CCC(=O)N2c2cccc(F)c2)CCN1Cc1ccc2[nH]ccc2c1.
What is the InChIKey of (5S,7R)-1-(3-fluorophenyl)-8-(1H-indol-5-ylmethyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is QMHHRXAXJLLKAH-OSPHWJPCSA-N. The full InChI is InChI=1S/C24H26FN3O/c1-17-15-24(9-7-23(29)28(24)21-4-2-3-20(25)14-21)10-12-27(17)16-18-5-6-22-19(13-18)8-11-26-22/h2-6,8,11,13-14,17,26H,7,9-10,12,15-16H2,1H3/t17-,24+/m1/s1.
What are the key properties of (5S,7R)-1-(3-fluorophenyl)-8-(1H-indol-5-ylmethyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one?
(5S,7R)-1-(3-fluorophenyl)-8-(1H-indol-5-ylmethyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 391.49 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-1-(3-fluorophenyl)-8-(1H-indol-5-ylmethyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 67407857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).