19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyridin-2-yloxy-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

C32H34FN3O3 — CID 16722740

IUPAC19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyridin-2-yloxy-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
SMILESCC(C)C1CCn2c(c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(Oc3ccccn3)cc2N1
InChIInChI=1S/C32H34FN3O3/c1-19(2)26-14-16-36-28-17-20(32(37)38)10-12-24(28)30(22-7-3-4-8-25(22)33)31(36)23-13-11-21(18-27(23)35-26)39-29-9-5-6-15-34-29/h5-6,9-13,15,17-19,22,25-26,35H,3-4,7-8,14,16H2,1-2H3,(H,37,38)/t22?,25-,26?/m0/s1
InChIKeyCNWKWIWIFLURNG-FQHXLYSSSA-N
MW527.64 g/mol
LogP8.03
Rot. Bonds5

About 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyridin-2-yloxy-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-propan-2-yl-5-pyridin-2-yloxy-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 16722740) has the molecular formula C32H34FN3O3 and a molecular weight of 527.64 g/mol. Its IUPAC name is 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyridin-2-yloxy-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-propan-2-yl-5-pyridin-2-yloxy-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 CID16722740
Molecular FormulaC32H34FN3O3
Molecular Weight527.64 g/mol
Exact Mass527.26
IUPAC Name19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyridin-2-yloxy-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
SMILESCC(C)C1CCn2c(c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(Oc3ccccn3)cc2N1
InChIInChI=1S/C32H34FN3O3/c1-19(2)26-14-16-36-28-17-20(32(37)38)10-12-24(28)30(22-7-3-4-8-25(22)33)31(36)23-13-11-21(18-27(23)35-26)39-29-9-5-6-15-34-29/h5-6,9-13,15,17-19,22,25-26,35H,3-4,7-8,14,16H2,1-2H3,(H,37,38)/t22?,25-,26?/m0/s1
InChIKeyCNWKWIWIFLURNG-FQHXLYSSSA-N
XLogP8.03
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyridin-2-yloxy-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

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CID 6480933
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(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
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-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 11563607

Frequently Asked Questions

What is the IUPAC name of 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyridin-2-yloxy-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-propan-2-yl-5-pyridin-2-yloxy-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 16722740) is 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyridin-2-yloxy-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-propan-2-yl-5-pyridin-2-yloxy-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-propan-2-yl-5-pyridin-2-yloxy-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 CC(C)C1CCn2c(c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(Oc3ccccn3)cc2N1.
What is the InChIKey of 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyridin-2-yloxy-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 CNWKWIWIFLURNG-FQHXLYSSSA-N. The full InChI is InChI=1S/C32H34FN3O3/c1-19(2)26-14-16-36-28-17-20(32(37)38)10-12-24(28)30(22-7-3-4-8-25(22)33)31(36)23-13-11-21(18-27(23)35-26)39-29-9-5-6-15-34-29/h5-6,9-13,15,17-19,22,25-26,35H,3-4,7-8,14,16H2,1-2H3,(H,37,38)/t22?,25-,26?/m0/s1.
What are the key properties of 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyridin-2-yloxy-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-propan-2-yl-5-pyridin-2-yloxy-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 527.64 g/mol, XLogP of 8.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-5-pyridin-2-yloxy-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 16722740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).