19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

C30H36FN3O3 — CID 16722468

IUPAC19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCC[C@@H]3F)c3n(c2c1)CCC(CCN1CCOCC1)Nc1ccccc1-3
InChIInChI=1S/C30H36FN3O3/c31-25-7-3-1-5-22(25)28-24-10-9-20(30(35)36)19-27(24)34-14-12-21(11-13-33-15-17-37-18-16-33)32-26-8-4-2-6-23(26)29(28)34/h2,4,6,8-10,19,21-22,25,32H,1,3,5,7,11-18H2,(H,35,36)/t21?,22?,25-/m0/s1
InChIKeyXDKPAJSBSZEDGC-OWWUNANSSA-N
MW505.63 g/mol
LogP5.91
Rot. Bonds5

About 19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 16722468) has the molecular formula C30H36FN3O3 and a molecular weight of 505.63 g/mol. Its IUPAC name is 19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

Compound Name19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
PubChem CID16722468
Molecular FormulaC30H36FN3O3
Molecular Weight505.63 g/mol
Exact Mass505.27
IUPAC Name19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCC[C@@H]3F)c3n(c2c1)CCC(CCN1CCOCC1)Nc1ccccc1-3
InChIInChI=1S/C30H36FN3O3/c31-25-7-3-1-5-22(25)28-24-10-9-20(30(35)36)19-27(24)34-14-12-21(11-13-33-15-17-37-18-16-33)32-26-8-4-2-6-23(26)29(28)34/h2,4,6,8-10,19,21-22,25,32H,1,3,5,7,11-18H2,(H,35,36)/t21?,22?,25-/m0/s1
InChIKeyXDKPAJSBSZEDGC-OWWUNANSSA-N
XLogP5.91
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid with MolForge

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Related Compounds

4-fluoro-19-[(1S,2R)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 68928080
5-[2-(dimethylamino)ethyl]-13-[(2S)-2-fluorocyclohexyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 16722841
19-[(2S)-2-fluorocyclohexyl]-5-methoxy-9-methyl-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 16722840
9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-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 16722344
5-chloro-9-[2-(dimethylamino)ethyl]-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 68933331
5-ethoxy-19-[(1S,2R)-2-fluorocyclohexyl]-9-(2-pyrrolidin-1-ylethyl)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 68935532
4-[bis[2-(1,4-oxazepan-4-yl)ethyl]amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152877
13-[(1R,2S)-2-fluorocyclohexyl]-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 68935628
9-[2-(diethylamino)ethyl]-5-fluoro-19-[(1R,2S)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 68937599
9-[2-(diethylamino)ethyl]-4-fluoro-19-[(1S,2R)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 68936353
13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11994889
9-[2-(dimethylamino)ethyl]-5-ethoxy-19-[(1R,2S)-2-fluorocyclohexyl]-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 68935017

Frequently Asked Questions

What is the IUPAC name of 19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The IUPAC name of 19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (CID 16722468) is 19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.
What is the SMILES notation for 19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The canonical SMILES for 19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is O=C(O)c1ccc2c(C3CCCC[C@@H]3F)c3n(c2c1)CCC(CCN1CCOCC1)Nc1ccccc1-3.
What is the InChIKey of 19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The InChIKey is XDKPAJSBSZEDGC-OWWUNANSSA-N. The full InChI is InChI=1S/C30H36FN3O3/c31-25-7-3-1-5-22(25)28-24-10-9-20(30(35)36)19-27(24)34-14-12-21(11-13-33-15-17-37-18-16-33)32-26-8-4-2-6-23(26)29(28)34/h2,4,6,8-10,19,21-22,25,32H,1,3,5,7,11-18H2,(H,35,36)/t21?,22?,25-/m0/s1.
What are the key properties of 19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
19-[(2S)-2-fluorocyclohexyl]-9-(2-morpholin-4-ylethyl)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 505.63 g/mol, XLogP of 5.91, 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-(2-morpholin-4-ylethyl)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 16722468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).