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

C32H40FN3O3 — CID 68935532

IUPAC5-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
SMILESCCOc1ccc2c(c1)CN(CCN1CCCC1)CCn1c-2c([C@@H]2CCCC[C@H]2F)c2ccc(C(=O)O)cc21
InChIInChI=1S/C32H40FN3O3/c1-2-39-24-10-12-25-23(19-24)21-35(16-15-34-13-5-6-14-34)17-18-36-29-20-22(32(37)38)9-11-27(29)30(31(25)36)26-7-3-4-8-28(26)33/h9-12,19-20,26,28H,2-8,13-18,21H2,1H3,(H,37,38)/t26-,28-/m1/s1
InChIKeyWEGAXASLZJKRAL-IXCJQBJRSA-N
MW533.69 g/mol
LogP6.31
Rot. Bonds7

About 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

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 (PubChem CID 68935532) has the molecular formula C32H40FN3O3 and a molecular weight of 533.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID68935532
Molecular FormulaC32H40FN3O3
Molecular Weight533.69 g/mol
Exact Mass533.31
IUPAC Name5-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
SMILESCCOc1ccc2c(c1)CN(CCN1CCCC1)CCn1c-2c([C@@H]2CCCC[C@H]2F)c2ccc(C(=O)O)cc21
InChIInChI=1S/C32H40FN3O3/c1-2-39-24-10-12-25-23(19-24)21-35(16-15-34-13-5-6-14-34)17-18-36-29-20-22(32(37)38)9-11-27(29)30(31(25)36)26-7-3-4-8-28(26)33/h9-12,19-20,26,28H,2-8,13-18,21H2,1H3,(H,37,38)/t26-,28-/m1/s1
InChIKeyWEGAXASLZJKRAL-IXCJQBJRSA-N
XLogP6.31
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc2c(c1)CN(CCN1CCCC1)CCn1c-2c([C@@H]2CCCC[C@H]2F)c2ccc(C(=O)O)cc21.
What is the InChIKey of 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?
The InChIKey is WEGAXASLZJKRAL-IXCJQBJRSA-N. The full InChI is InChI=1S/C32H40FN3O3/c1-2-39-24-10-12-25-23(19-24)21-35(16-15-34-13-5-6-14-34)17-18-36-29-20-22(32(37)38)9-11-27(29)30(31(25)36)26-7-3-4-8-28(26)33/h9-12,19-20,26,28H,2-8,13-18,21H2,1H3,(H,37,38)/t26-,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 533.69 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68935532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).