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

C26H31FN2O5 — CID 123410178

IUPAC4-[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
SMILESCC1(C)CCOC2C(F)=CC(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)=CC21
InChIInChI=1S/C26H31FN2O5/c1-25(2)9-12-33-22-20(25)13-17(14-21(22)27)15-28-10-7-26(8-11-28)16-29(24(32)34-26)19-5-3-18(4-6-19)23(30)31/h3-6,13-14,20,22H,7-12,15-16H2,1-2H3,(H,30,31)
InChIKeyOYZPMBOLQPAYOD-UHFFFAOYSA-N
MW470.54 g/mol
LogP4.40
Rot. Bonds4

About 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

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 (PubChem CID 123410178) has the molecular formula C26H31FN2O5 and a molecular weight of 470.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID123410178
Molecular FormulaC26H31FN2O5
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name4-[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
SMILESCC1(C)CCOC2C(F)=CC(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)=CC21
InChIInChI=1S/C26H31FN2O5/c1-25(2)9-12-33-22-20(25)13-17(14-21(22)27)15-28-10-7-26(8-11-28)16-29(24(32)34-26)19-5-3-18(4-6-19)23(30)31/h3-6,13-14,20,22H,7-12,15-16H2,1-2H3,(H,30,31)
InChIKeyOYZPMBOLQPAYOD-UHFFFAOYSA-N
XLogP4.40
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[[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-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 86766062
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-cyclopropyl-4-(4-fluorophenyl)indol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765114
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
4-[8-[2-[4-(2-fluoro-4-methylphenyl)-3,5-dimethylphenyl]ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 118963843
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-[[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-[(5-chloro-4-ethoxy-8-hydroxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 123768552
4-[8-[[1-(2,2-dimethylpropyl)-6-methoxyindazol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 86766069

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCOC2C(F)=CC(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)=CC21.
What is the InChIKey of 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?
The InChIKey is OYZPMBOLQPAYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O5/c1-25(2)9-12-33-22-20(25)13-17(14-21(22)27)15-28-10-7-26(8-11-28)16-29(24(32)34-26)19-5-3-18(4-6-19)23(30)31/h3-6,13-14,20,22H,7-12,15-16H2,1-2H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 470.54 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123410178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).