4-[8-[(2-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(3-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[4-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

C106H112Cl2FN11O12 — CID 158313157

IUPAC4-[8-[(2-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(3-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[4-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
SMILESCC(C)n1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)c2c(-c3ccc(F)cc3)ccnc21.Cc1cccc2c(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cn(C(C)C)c12.O=C(O)c1ccc(C2=NOC3(CCN(Cc4cc(C5CC5)ccc4Cl)CC3)C2)cc1.O=C(O)c1ccc(C2=NOC3(CCN(Cc4cc(Cl)cc(C5CC5)c4)CC3)C2)cc1
InChIInChI=1S/C31H31FN4O3.C27H31N3O3.2C24H25ClN2O3/c1-20(2)36-19-24(28-26(11-14-33-29(28)36)21-7-9-25(32)10-8-21)18-35-15-12-31(13-16-35)17-27(34-39-31)22-3-5-23(6-4-22)30(37)38;1-18(2)30-17-22(23-6-4-5-19(3)25(23)30)16-29-13-11-27(12-14-29)15-24(28-33-27)20-7-9-21(10-8-20)26(31)32;25-21-12-16(11-20(13-21)17-1-2-17)15-27-9-7-24(8-10-27)14-22(26-30-24)18-3-5-19(6-4-18)23(28)29;25-21-8-7-19(16-1-2-16)13-20(21)15-27-11-9-24(10-12-27)14-22(26-30-24)17-3-5-18(6-4-17)23(28)29/h3-11,14,19-20H,12-13,15-18H2,1-2H3,(H,37,38);4-10,17-18H,11-16H2,1-3H3,(H,31,32);3-6,11-13,17H,1-2,7-10,14-15H2,(H,28,29);3-8,13,16H,1-2,9-12,14-15H2,(H,28,29)
InChIKeyGNXQWDAIZUNEHK-UHFFFAOYSA-N
MW1822.03 g/mol
LogP21.82
Rot. Bonds21

About 4-[8-[(2-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(3-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[4-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

4-[8-[(2-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(3-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[4-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (PubChem CID 158313157) has the molecular formula C106H112Cl2FN11O12 and a molecular weight of 1822.03 g/mol. Its IUPAC name is 4-[8-[(2-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(3-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[4-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(2-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(3-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[4-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
PubChem CID158313157
Molecular FormulaC106H112Cl2FN11O12
Molecular Weight1822.03 g/mol
Exact Mass1819.79
IUPAC Name4-[8-[(2-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(3-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[4-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
SMILESCC(C)n1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)c2c(-c3ccc(F)cc3)ccnc21.Cc1cccc2c(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cn(C(C)C)c12.O=C(O)c1ccc(C2=NOC3(CCN(Cc4cc(C5CC5)ccc4Cl)CC3)C2)cc1.O=C(O)c1ccc(C2=NOC3(CCN(Cc4cc(Cl)cc(C5CC5)c4)CC3)C2)cc1
InChIInChI=1S/C31H31FN4O3.C27H31N3O3.2C24H25ClN2O3/c1-20(2)36-19-24(28-26(11-14-33-29(28)36)21-7-9-25(32)10-8-21)18-35-15-12-31(13-16-35)17-27(34-39-31)22-3-5-23(6-4-22)30(37)38;1-18(2)30-17-22(23-6-4-5-19(3)25(23)30)16-29-13-11-27(12-14-29)15-24(28-33-27)20-7-9-21(10-8-20)26(31)32;25-21-12-16(11-20(13-21)17-1-2-17)15-27-9-7-24(8-10-27)14-22(26-30-24)18-3-5-19(6-4-18)23(28)29;25-21-8-7-19(16-1-2-16)13-20(21)15-27-11-9-24(10-12-27)14-22(26-30-24)17-3-5-18(6-4-17)23(28)29/h3-11,14,19-20H,12-13,15-18H2,1-2H3,(H,37,38);4-10,17-18H,11-16H2,1-3H3,(H,31,32);3-6,11-13,17H,1-2,7-10,14-15H2,(H,28,29);3-8,13,16H,1-2,9-12,14-15H2,(H,28,29)
InChIKeyGNXQWDAIZUNEHK-UHFFFAOYSA-N
XLogP21.82
TPSA271.27 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001822.03
LogP ≤ 521.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 4-[8-[(2-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(3-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[4-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(2-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(3-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[4-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
The IUPAC name of 4-[8-[(2-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(3-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[4-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (CID 158313157) is 4-[8-[(2-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(3-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[4-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[(2-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(3-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[4-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[(2-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(3-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[4-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is CC(C)n1cc(CN2CCC3(CC2)CC(c2ccc(C(=O)O)cc2)=NO3)c2c(-c3ccc(F)cc3)ccnc21.Cc1cccc2c(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cn(C(C)C)c12.O=C(O)c1ccc(C2=NOC3(CCN(Cc4cc(C5CC5)ccc4Cl)CC3)C2)cc1.O=C(O)c1ccc(C2=NOC3(CCN(Cc4cc(Cl)cc(C5CC5)c4)CC3)C2)cc1.
What is the InChIKey of 4-[8-[(2-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(3-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[4-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
The InChIKey is GNXQWDAIZUNEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3.C27H31N3O3.2C24H25ClN2O3/c1-20(2)36-19-24(28-26(11-14-33-29(28)36)21-7-9-25(32)10-8-21)18-35-15-12-31(13-16-35)17-27(34-39-31)22-3-5-23(6-4-22)30(37)38;1-18(2)30-17-22(23-6-4-5-19(3)25(23)30)16-29-13-11-27(12-14-29)15-24(28-33-27)20-7-9-21(10-8-20)26(31)32;25-21-12-16(11-20(13-21)17-1-2-17)15-27-9-7-24(8-10-27)14-22(26-30-24)18-3-5-19(6-4-18)23(28)29;25-21-8-7-19(16-1-2-16)13-20(21)15-27-11-9-24(10-12-27)14-22(26-30-24)17-3-5-18(6-4-17)23(28)29/h3-11,14,19-20H,12-13,15-18H2,1-2H3,(H,37,38);4-10,17-18H,11-16H2,1-3H3,(H,31,32);3-6,11-13,17H,1-2,7-10,14-15H2,(H,28,29);3-8,13,16H,1-2,9-12,14-15H2,(H,28,29).
What are the key properties of 4-[8-[(2-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(3-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[4-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
4-[8-[(2-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(3-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[4-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid has a molecular weight of 1822.03 g/mol, XLogP of 21.82, 21 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(2-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(3-chloro-5-cyclopropylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[4-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(7-methyl-1-propan-2-ylindol-3-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is sourced from PubChem (CID 158313157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).