10-(dimethylamino)-19-[(2S)-2-fluorocyclohexyl]-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

C32H35FN4O3 — CID 16722894

IUPAC10-(dimethylamino)-19-[(2S)-2-fluorocyclohexyl]-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
SMILESCN(C)C1CNc2cc(OCc3cccnc3)ccc2-c2c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc3n2C1
InChIInChI=1S/C32H35FN4O3/c1-36(2)22-17-35-28-15-23(40-19-20-6-5-13-34-16-20)10-12-25(28)31-30(24-7-3-4-8-27(24)33)26-11-9-21(32(38)39)14-29(26)37(31)18-22/h5-6,9-16,22,24,27,35H,3-4,7-8,17-19H2,1-2H3,(H,38,39)/t22?,24?,27-/m0/s1
InChIKeyNMLIXVWQEOTUJM-FRSAAGAISA-N
MW542.66 g/mol
LogP6.33
Rot. Bonds6

About 10-(dimethylamino)-19-[(2S)-2-fluorocyclohexyl]-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

10-(dimethylamino)-19-[(2S)-2-fluorocyclohexyl]-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 16722894) has the molecular formula C32H35FN4O3 and a molecular weight of 542.66 g/mol. Its IUPAC name is 10-(dimethylamino)-19-[(2S)-2-fluorocyclohexyl]-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 Name10-(dimethylamino)-19-[(2S)-2-fluorocyclohexyl]-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 CID16722894
Molecular FormulaC32H35FN4O3
Molecular Weight542.66 g/mol
Exact Mass542.27
IUPAC Name10-(dimethylamino)-19-[(2S)-2-fluorocyclohexyl]-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
SMILESCN(C)C1CNc2cc(OCc3cccnc3)ccc2-c2c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc3n2C1
InChIInChI=1S/C32H35FN4O3/c1-36(2)22-17-35-28-15-23(40-19-20-6-5-13-34-16-20)10-12-25(28)31-30(24-7-3-4-8-27(24)33)26-11-9-21(32(38)39)14-29(26)37(31)18-22/h5-6,9-16,22,24,27,35H,3-4,7-8,17-19H2,1-2H3,(H,38,39)/t22?,24?,27-/m0/s1
InChIKeyNMLIXVWQEOTUJM-FRSAAGAISA-N
XLogP6.33
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 10-(dimethylamino)-19-[(2S)-2-fluorocyclohexyl]-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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Frequently Asked Questions

What is the IUPAC name of 10-(dimethylamino)-19-[(2S)-2-fluorocyclohexyl]-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 10-(dimethylamino)-19-[(2S)-2-fluorocyclohexyl]-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 16722894) is 10-(dimethylamino)-19-[(2S)-2-fluorocyclohexyl]-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 10-(dimethylamino)-19-[(2S)-2-fluorocyclohexyl]-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 10-(dimethylamino)-19-[(2S)-2-fluorocyclohexyl]-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 CN(C)C1CNc2cc(OCc3cccnc3)ccc2-c2c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc3n2C1.
What is the InChIKey of 10-(dimethylamino)-19-[(2S)-2-fluorocyclohexyl]-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 NMLIXVWQEOTUJM-FRSAAGAISA-N. The full InChI is InChI=1S/C32H35FN4O3/c1-36(2)22-17-35-28-15-23(40-19-20-6-5-13-34-16-20)10-12-25(28)31-30(24-7-3-4-8-27(24)33)26-11-9-21(32(38)39)14-29(26)37(31)18-22/h5-6,9-16,22,24,27,35H,3-4,7-8,17-19H2,1-2H3,(H,38,39)/t22?,24?,27-/m0/s1.
What are the key properties of 10-(dimethylamino)-19-[(2S)-2-fluorocyclohexyl]-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?
10-(dimethylamino)-19-[(2S)-2-fluorocyclohexyl]-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 542.66 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(dimethylamino)-19-[(2S)-2-fluorocyclohexyl]-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 16722894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).