19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9-(2-pyrrolidin-1-ylethyl)-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

C36H41FN4O3 — CID 16722404

IUPAC19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9-(2-pyrrolidin-1-ylethyl)-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(CCN1CCCC1)Nc1cc(OCc2ccncc2)ccc1-3
InChIInChI=1S/C36H41FN4O3/c37-31-6-2-1-5-28(31)34-30-9-7-25(36(42)43)21-33(30)41-20-14-26(13-19-40-17-3-4-18-40)39-32-22-27(8-10-29(32)35(34)41)44-23-24-11-15-38-16-12-24/h7-12,15-16,21-22,26,28,31,39H,1-6,13-14,17-20,23H2,(H,42,43)/t26?,28?,31-/m0/s1
InChIKeyOMHSNOHZTBJQFN-ZFHIVFBUSA-N
MW596.75 g/mol
LogP7.65
Rot. Bonds8

About 19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9-(2-pyrrolidin-1-ylethyl)-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]-5-(pyridin-4-ylmethoxy)-9-(2-pyrrolidin-1-ylethyl)-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 16722404) has the molecular formula C36H41FN4O3 and a molecular weight of 596.75 g/mol. Its IUPAC name is 19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9-(2-pyrrolidin-1-ylethyl)-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]-5-(pyridin-4-ylmethoxy)-9-(2-pyrrolidin-1-ylethyl)-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 CID16722404
Molecular FormulaC36H41FN4O3
Molecular Weight596.75 g/mol
Exact Mass596.32
IUPAC Name19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9-(2-pyrrolidin-1-ylethyl)-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(CCN1CCCC1)Nc1cc(OCc2ccncc2)ccc1-3
InChIInChI=1S/C36H41FN4O3/c37-31-6-2-1-5-28(31)34-30-9-7-25(36(42)43)21-33(30)41-20-14-26(13-19-40-17-3-4-18-40)39-32-22-27(8-10-29(32)35(34)41)44-23-24-11-15-38-16-12-24/h7-12,15-16,21-22,26,28,31,39H,1-6,13-14,17-20,23H2,(H,42,43)/t26?,28?,31-/m0/s1
InChIKeyOMHSNOHZTBJQFN-ZFHIVFBUSA-N
XLogP7.65
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9-(2-pyrrolidin-1-ylethyl)-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

(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-(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
3-[[6-[1-[(4-Methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 53345708
(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
(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
(E)-3-[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
CID 11643037
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
CID 11650173

Frequently Asked Questions

What is the IUPAC name of 19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9-(2-pyrrolidin-1-ylethyl)-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]-5-(pyridin-4-ylmethoxy)-9-(2-pyrrolidin-1-ylethyl)-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 16722404) is 19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9-(2-pyrrolidin-1-ylethyl)-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]-5-(pyridin-4-ylmethoxy)-9-(2-pyrrolidin-1-ylethyl)-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]-5-(pyridin-4-ylmethoxy)-9-(2-pyrrolidin-1-ylethyl)-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(CCN1CCCC1)Nc1cc(OCc2ccncc2)ccc1-3.
What is the InChIKey of 19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9-(2-pyrrolidin-1-ylethyl)-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 OMHSNOHZTBJQFN-ZFHIVFBUSA-N. The full InChI is InChI=1S/C36H41FN4O3/c37-31-6-2-1-5-28(31)34-30-9-7-25(36(42)43)21-33(30)41-20-14-26(13-19-40-17-3-4-18-40)39-32-22-27(8-10-29(32)35(34)41)44-23-24-11-15-38-16-12-24/h7-12,15-16,21-22,26,28,31,39H,1-6,13-14,17-20,23H2,(H,42,43)/t26?,28?,31-/m0/s1.
What are the key properties of 19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9-(2-pyrrolidin-1-ylethyl)-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]-5-(pyridin-4-ylmethoxy)-9-(2-pyrrolidin-1-ylethyl)-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 596.75 g/mol, XLogP of 7.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-ylmethoxy)-9-(2-pyrrolidin-1-ylethyl)-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 16722404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).