4-[8-[[1-cyclopropyl-4-(4-fluorophenyl)indol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C32H30FN3O4 — CID 66765114

IUPAC4-[8-[[1-cyclopropyl-4-(4-fluorophenyl)indol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4cn(C5CC5)c5cccc(-c6ccc(F)cc6)c45)CC3)OC2=O)cc1
InChIInChI=1S/C32H30FN3O4/c33-24-8-4-21(5-9-24)27-2-1-3-28-29(27)23(19-35(28)25-12-13-25)18-34-16-14-32(15-17-34)20-36(31(39)40-32)26-10-6-22(7-11-26)30(37)38/h1-11,19,25H,12-18,20H2,(H,37,38)
InChIKeyYLSMEOZYDJUDRC-UHFFFAOYSA-N
MW539.61 g/mol
LogP6.47
Rot. Bonds6

About 4-[8-[[1-cyclopropyl-4-(4-fluorophenyl)indol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[1-cyclopropyl-4-(4-fluorophenyl)indol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 66765114) has the molecular formula C32H30FN3O4 and a molecular weight of 539.61 g/mol. Its IUPAC name is 4-[8-[[1-cyclopropyl-4-(4-fluorophenyl)indol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[1-cyclopropyl-4-(4-fluorophenyl)indol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID66765114
Molecular FormulaC32H30FN3O4
Molecular Weight539.61 g/mol
Exact Mass539.22
IUPAC Name4-[8-[[1-cyclopropyl-4-(4-fluorophenyl)indol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4cn(C5CC5)c5cccc(-c6ccc(F)cc6)c45)CC3)OC2=O)cc1
InChIInChI=1S/C32H30FN3O4/c33-24-8-4-21(5-9-24)27-2-1-3-28-29(27)23(19-35(28)25-12-13-25)18-34-16-14-32(15-17-34)20-36(31(39)40-32)26-10-6-22(7-11-26)30(37)38/h1-11,19,25H,12-18,20H2,(H,37,38)
InChIKeyYLSMEOZYDJUDRC-UHFFFAOYSA-N
XLogP6.47
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[8-[[5-chloro-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 86766062
carbon dioxide;8-[(7-chloro-1-cyclopropyl-4-methylindol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 159226256
4-[8-[[1-tert-butyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 86766029
4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765470
4-[8-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765066
4-[8-[[5-ethoxy-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848227
(5S)-7-[1-[(4-fluorophenyl)methyl]piperidine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125022527
4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765321
4-[8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 86766064
4-[8-[(8-fluoro-4,4-dimethyl-2,3,4a,8a-tetrahydrochromen-6-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 123410178
4-[8-[(3-bromo-4-chlorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765402
4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-N-oxobenzamide
CID 88586506

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[1-cyclopropyl-4-(4-fluorophenyl)indol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[[1-cyclopropyl-4-(4-fluorophenyl)indol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 66765114) is 4-[8-[[1-cyclopropyl-4-(4-fluorophenyl)indol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[1-cyclopropyl-4-(4-fluorophenyl)indol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[[1-cyclopropyl-4-(4-fluorophenyl)indol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CCN(Cc4cn(C5CC5)c5cccc(-c6ccc(F)cc6)c45)CC3)OC2=O)cc1.
What is the InChIKey of 4-[8-[[1-cyclopropyl-4-(4-fluorophenyl)indol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is YLSMEOZYDJUDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O4/c33-24-8-4-21(5-9-24)27-2-1-3-28-29(27)23(19-35(28)25-12-13-25)18-34-16-14-32(15-17-34)20-36(31(39)40-32)26-10-6-22(7-11-26)30(37)38/h1-11,19,25H,12-18,20H2,(H,37,38).
What are the key properties of 4-[8-[[1-cyclopropyl-4-(4-fluorophenyl)indol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[1-cyclopropyl-4-(4-fluorophenyl)indol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 539.61 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[1-cyclopropyl-4-(4-fluorophenyl)indol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 66765114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).