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

C33H36FN3O3 — CID 16722791

IUPAC19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-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
SMILESCC(C)C1CCn2c(c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(OCc3cccnc3)cc2N1
InChIInChI=1S/C33H36FN3O3/c1-20(2)28-13-15-37-30-16-22(33(38)39)9-11-26(30)31(24-7-3-4-8-27(24)34)32(37)25-12-10-23(17-29(25)36-28)40-19-21-6-5-14-35-18-21/h5-6,9-12,14,16-18,20,24,27-28,36H,3-4,7-8,13,15,19H2,1-2H3,(H,38,39)/t24?,27-,28?/m0/s1
InChIKeyDQZWAQFFLLGOKK-NYHDQHHUSA-N
MW541.67 g/mol
LogP7.82
Rot. Bonds6

About 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-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-propan-2-yl-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 16722791) has the molecular formula C33H36FN3O3 and a molecular weight of 541.67 g/mol. Its IUPAC name is 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-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-propan-2-yl-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 CID16722791
Molecular FormulaC33H36FN3O3
Molecular Weight541.67 g/mol
Exact Mass541.27
IUPAC Name19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-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
SMILESCC(C)C1CCn2c(c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(OCc3cccnc3)cc2N1
InChIInChI=1S/C33H36FN3O3/c1-20(2)28-13-15-37-30-16-22(33(38)39)9-11-26(30)31(24-7-3-4-8-27(24)34)32(37)25-12-10-23(17-29(25)36-28)40-19-21-6-5-14-35-18-21/h5-6,9-12,14,16-18,20,24,27-28,36H,3-4,7-8,13,15,19H2,1-2H3,(H,38,39)/t24?,27-,28?/m0/s1
InChIKeyDQZWAQFFLLGOKK-NYHDQHHUSA-N
XLogP7.82
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-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 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-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-propan-2-yl-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 16722791) is 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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 CC(C)C1CCn2c(c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(OCc3cccnc3)cc2N1.
What is the InChIKey of 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-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 DQZWAQFFLLGOKK-NYHDQHHUSA-N. The full InChI is InChI=1S/C33H36FN3O3/c1-20(2)28-13-15-37-30-16-22(33(38)39)9-11-26(30)31(24-7-3-4-8-27(24)34)32(37)25-12-10-23(17-29(25)36-28)40-19-21-6-5-14-35-18-21/h5-6,9-12,14,16-18,20,24,27-28,36H,3-4,7-8,13,15,19H2,1-2H3,(H,38,39)/t24?,27-,28?/m0/s1.
What are the key properties of 19-[(2S)-2-fluorocyclohexyl]-9-propan-2-yl-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-propan-2-yl-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 541.67 g/mol, XLogP of 7.82, 6 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-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 16722791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).