19-[(2S)-2-fluorocyclohexyl]-9-(oxolan-3-yl)-5-(pyridin-3-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

C34H36FN3O4 — CID 16722795

IUPAC19-[(2S)-2-fluorocyclohexyl]-9-(oxolan-3-yl)-5-(pyridin-3-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCC[C@@H]3F)c3n(c2c1)CCC(C1CCOC1)Nc1cc(OCc2cccnc2)ccc1-3
InChIInChI=1S/C34H36FN3O4/c35-28-6-2-1-5-25(28)32-27-9-7-22(34(39)40)16-31(27)38-14-11-29(23-12-15-41-20-23)37-30-17-24(8-10-26(30)33(32)38)42-19-21-4-3-13-36-18-21/h3-4,7-10,13,16-18,23,25,28-29,37H,1-2,5-6,11-12,14-15,19-20H2,(H,39,40)/t23?,25?,28-,29?/m0/s1
InChIKeyPHEMQIZSLUBCRI-GTYOFCDFSA-N
MW569.68 g/mol
LogP7.20
Rot. Bonds6

About 19-[(2S)-2-fluorocyclohexyl]-9-(oxolan-3-yl)-5-(pyridin-3-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

19-[(2S)-2-fluorocyclohexyl]-9-(oxolan-3-yl)-5-(pyridin-3-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 16722795) has the molecular formula C34H36FN3O4 and a molecular weight of 569.68 g/mol. Its IUPAC name is 19-[(2S)-2-fluorocyclohexyl]-9-(oxolan-3-yl)-5-(pyridin-3-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

Compound Name19-[(2S)-2-fluorocyclohexyl]-9-(oxolan-3-yl)-5-(pyridin-3-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
PubChem CID16722795
Molecular FormulaC34H36FN3O4
Molecular Weight569.68 g/mol
Exact Mass569.27
IUPAC Name19-[(2S)-2-fluorocyclohexyl]-9-(oxolan-3-yl)-5-(pyridin-3-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCC[C@@H]3F)c3n(c2c1)CCC(C1CCOC1)Nc1cc(OCc2cccnc2)ccc1-3
InChIInChI=1S/C34H36FN3O4/c35-28-6-2-1-5-25(28)32-27-9-7-22(34(39)40)16-31(27)38-14-11-29(23-12-15-41-20-23)37-30-17-24(8-10-26(30)33(32)38)42-19-21-4-3-13-36-18-21/h3-4,7-10,13,16-18,23,25,28-29,37H,1-2,5-6,11-12,14-15,19-20H2,(H,39,40)/t23?,25?,28-,29?/m0/s1
InChIKeyPHEMQIZSLUBCRI-GTYOFCDFSA-N
XLogP7.20
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 19-[(2S)-2-fluorocyclohexyl]-9-(oxolan-3-yl)-5-(pyridin-3-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid with MolForge

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Related Compounds

US11866436, Example 93
CID 164915133
(E)-3-[4-({1-[(3-Cyclopentyl-1-methyl-2-pyridin-2-yl-1H-indole-6-carbonyl)-amino]cyclobutanecarbonyl}amino)-2-ethoxyphenyl]acrylic acid
CID 11599720
14-Cyclohexyl-7-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 11614574
14-Cyclohexyl-7-(methylamino)-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994369
7-[(2-Aminoethyl)amino]-14-cyclohexyl-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994371
14-Cyclohexyl-7-{[2-(dimethylamino)ethyl]amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994445
14-Cyclohexyl-7-{[3-(dimethylamino)propyl]amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994446
14-Cyclohexyl-7-{methyl[2-(methylamino)ethyl]amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994521
14-Cyclohexyl-7-{methyl[2-(4-methylpiperazin-1-yl)ethyl]amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994593
4-[2-Oxo-8-[(4-phenylmethoxy-1-propan-2-ylindol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848074
2-(4-Benzyloxyphenyl)-3-cyclohexyl-1-methyl-indole-6-carboxylic acid
CID 11453453
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-propan-2-yloxyphenyl]prop-2-enoic acid
CID 11527394

Frequently Asked Questions

What is the IUPAC name of 19-[(2S)-2-fluorocyclohexyl]-9-(oxolan-3-yl)-5-(pyridin-3-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?
The IUPAC name of 19-[(2S)-2-fluorocyclohexyl]-9-(oxolan-3-yl)-5-(pyridin-3-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (CID 16722795) is 19-[(2S)-2-fluorocyclohexyl]-9-(oxolan-3-yl)-5-(pyridin-3-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.
What is the SMILES notation for 19-[(2S)-2-fluorocyclohexyl]-9-(oxolan-3-yl)-5-(pyridin-3-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?
The canonical SMILES for 19-[(2S)-2-fluorocyclohexyl]-9-(oxolan-3-yl)-5-(pyridin-3-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is O=C(O)c1ccc2c(C3CCCC[C@@H]3F)c3n(c2c1)CCC(C1CCOC1)Nc1cc(OCc2cccnc2)ccc1-3.
What is the InChIKey of 19-[(2S)-2-fluorocyclohexyl]-9-(oxolan-3-yl)-5-(pyridin-3-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?
The InChIKey is PHEMQIZSLUBCRI-GTYOFCDFSA-N. The full InChI is InChI=1S/C34H36FN3O4/c35-28-6-2-1-5-25(28)32-27-9-7-22(34(39)40)16-31(27)38-14-11-29(23-12-15-41-20-23)37-30-17-24(8-10-26(30)33(32)38)42-19-21-4-3-13-36-18-21/h3-4,7-10,13,16-18,23,25,28-29,37H,1-2,5-6,11-12,14-15,19-20H2,(H,39,40)/t23?,25?,28-,29?/m0/s1.
What are the key properties of 19-[(2S)-2-fluorocyclohexyl]-9-(oxolan-3-yl)-5-(pyridin-3-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?
19-[(2S)-2-fluorocyclohexyl]-9-(oxolan-3-yl)-5-(pyridin-3-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 569.68 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[(2S)-2-fluorocyclohexyl]-9-(oxolan-3-yl)-5-(pyridin-3-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 16722795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).