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

C30H35F2N3O3 — CID 68928080

IUPAC4-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
SMILESO=C(O)c1ccc2c([C@@H]3CCCC[C@H]3F)c3n(c2c1)CCN(CCN1CCOCC1)Cc1ccc(F)cc1-3
InChIInChI=1S/C30H35F2N3O3/c31-22-7-5-21-19-34(10-9-33-13-15-38-16-14-33)11-12-35-27-17-20(30(36)37)6-8-24(27)28(29(35)25(21)18-22)23-3-1-2-4-26(23)32/h5-8,17-18,23,26H,1-4,9-16,19H2,(H,36,37)/t23-,26-/m1/s1
InChIKeyUTROHVVZPYUFTG-ZEQKJWHPSA-N
MW523.62 g/mol
LogP5.29
Rot. Bonds5

About 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

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 (PubChem CID 68928080) has the molecular formula C30H35F2N3O3 and a molecular weight of 523.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID68928080
Molecular FormulaC30H35F2N3O3
Molecular Weight523.62 g/mol
Exact Mass523.26
IUPAC Name4-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
SMILESO=C(O)c1ccc2c([C@@H]3CCCC[C@H]3F)c3n(c2c1)CCN(CCN1CCOCC1)Cc1ccc(F)cc1-3
InChIInChI=1S/C30H35F2N3O3/c31-22-7-5-21-19-34(10-9-33-13-15-38-16-14-33)11-12-35-27-17-20(30(36)37)6-8-24(27)28(29(35)25(21)18-22)23-3-1-2-4-26(23)32/h5-8,17-18,23,26H,1-4,9-16,19H2,(H,36,37)/t23-,26-/m1/s1
InChIKeyUTROHVVZPYUFTG-ZEQKJWHPSA-N
XLogP5.29
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccc2c([C@@H]3CCCC[C@H]3F)c3n(c2c1)CCN(CCN1CCOCC1)Cc1ccc(F)cc1-3.
What is the InChIKey of 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?
The InChIKey is UTROHVVZPYUFTG-ZEQKJWHPSA-N. The full InChI is InChI=1S/C30H35F2N3O3/c31-22-7-5-21-19-34(10-9-33-13-15-38-16-14-33)11-12-35-27-17-20(30(36)37)6-8-24(27)28(29(35)25(21)18-22)23-3-1-2-4-26(23)32/h5-8,17-18,23,26H,1-4,9-16,19H2,(H,36,37)/t23-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 523.62 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68928080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).