19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-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

C36H41FN4O4 — CID 16722464

IUPAC19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-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(CCN1CCOCC1)Nc1cc(OCc2cccnc2)ccc1-3
InChIInChI=1S/C36H41FN4O4/c37-31-6-2-1-5-28(31)34-30-9-7-25(36(42)43)20-33(30)41-15-12-26(11-14-40-16-18-44-19-17-40)39-32-21-27(8-10-29(32)35(34)41)45-23-24-4-3-13-38-22-24/h3-4,7-10,13,20-22,26,28,31,39H,1-2,5-6,11-12,14-19,23H2,(H,42,43)/t26?,28?,31-/m0/s1
InChIKeyYRULVOBREAHPEB-ZFHIVFBUSA-N
MW612.75 g/mol
LogP6.88
Rot. Bonds8

About 19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-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 16722464) has the molecular formula C36H41FN4O4 and a molecular weight of 612.75 g/mol. Its IUPAC name is 19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-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 CID16722464
Molecular FormulaC36H41FN4O4
Molecular Weight612.75 g/mol
Exact Mass612.31
IUPAC Name19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-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(CCN1CCOCC1)Nc1cc(OCc2cccnc2)ccc1-3
InChIInChI=1S/C36H41FN4O4/c37-31-6-2-1-5-28(31)34-30-9-7-25(36(42)43)20-33(30)41-15-12-26(11-14-40-16-18-44-19-17-40)39-32-21-27(8-10-29(32)35(34)41)45-23-24-4-3-13-38-22-24/h3-4,7-10,13,20-22,26,28,31,39H,1-2,5-6,11-12,14-19,23H2,(H,42,43)/t26?,28?,31-/m0/s1
InChIKeyYRULVOBREAHPEB-ZFHIVFBUSA-N
XLogP6.88
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-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

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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
(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
3-({[(4-Ethoxyphenyl)methyl]amino}methyl)-1-[(2-fluorophenyl)methyl]-6-methoxy-1H-indole-2-carboxylic acid
CID 16018946
3-Cyclohexyl-1-methyl-2-[4-[[2-morpholino-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid
CID 16729594
19-Cyclohexyl-8-[2-(dimethylamino)ethyl]-5-methoxy-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 44571177
14-Cyclohexyl-7-[(1-methylpiperidin-4-yl)amino]-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
CID 50994447

Frequently Asked Questions

What is the IUPAC name of 19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-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 16722464) is 19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-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(CCN1CCOCC1)Nc1cc(OCc2cccnc2)ccc1-3.
What is the InChIKey of 19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-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 YRULVOBREAHPEB-ZFHIVFBUSA-N. The full InChI is InChI=1S/C36H41FN4O4/c37-31-6-2-1-5-28(31)34-30-9-7-25(36(42)43)20-33(30)41-15-12-26(11-14-40-16-18-44-19-17-40)39-32-21-27(8-10-29(32)35(34)41)45-23-24-4-3-13-38-22-24/h3-4,7-10,13,20-22,26,28,31,39H,1-2,5-6,11-12,14-19,23H2,(H,42,43)/t26?,28?,31-/m0/s1.
What are the key properties of 19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-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 612.75 g/mol, XLogP of 6.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-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 16722464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).