9-[2-(dimethylamino)ethylamino]-19-[(2S)-2-fluorocyclohexyl]-5-methoxy-10-oxo-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

C29H35FN4O4 — CID 16722837

IUPAC9-[2-(dimethylamino)ethylamino]-19-[(2S)-2-fluorocyclohexyl]-5-methoxy-10-oxo-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
SMILESCOc1ccc2c(c1)NC(NCCN(C)C)C(=O)Cn1c-2c(C2CCCC[C@@H]2F)c2ccc(C(=O)O)cc21
InChIInChI=1S/C29H35FN4O4/c1-33(2)13-12-31-28-25(35)16-34-24-14-17(29(36)37)8-10-21(24)26(19-6-4-5-7-22(19)30)27(34)20-11-9-18(38-3)15-23(20)32-28/h8-11,14-15,19,22,28,31-32H,4-7,12-13,16H2,1-3H3,(H,36,37)/t19?,22-,28?/m0/s1
InChIKeyJDAPHGNEXCUTQO-JKLGZZSBSA-N
MW522.62 g/mol
LogP4.48
Rot. Bonds7

About 9-[2-(dimethylamino)ethylamino]-19-[(2S)-2-fluorocyclohexyl]-5-methoxy-10-oxo-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

9-[2-(dimethylamino)ethylamino]-19-[(2S)-2-fluorocyclohexyl]-5-methoxy-10-oxo-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 16722837) has the molecular formula C29H35FN4O4 and a molecular weight of 522.62 g/mol. Its IUPAC name is 9-[2-(dimethylamino)ethylamino]-19-[(2S)-2-fluorocyclohexyl]-5-methoxy-10-oxo-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 Name9-[2-(dimethylamino)ethylamino]-19-[(2S)-2-fluorocyclohexyl]-5-methoxy-10-oxo-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 CID16722837
Molecular FormulaC29H35FN4O4
Molecular Weight522.62 g/mol
Exact Mass522.26
IUPAC Name9-[2-(dimethylamino)ethylamino]-19-[(2S)-2-fluorocyclohexyl]-5-methoxy-10-oxo-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
SMILESCOc1ccc2c(c1)NC(NCCN(C)C)C(=O)Cn1c-2c(C2CCCC[C@@H]2F)c2ccc(C(=O)O)cc21
InChIInChI=1S/C29H35FN4O4/c1-33(2)13-12-31-28-25(35)16-34-24-14-17(29(36)37)8-10-21(24)26(19-6-4-5-7-22(19)30)27(34)20-11-9-18(38-3)15-23(20)32-28/h8-11,14-15,19,22,28,31-32H,4-7,12-13,16H2,1-3H3,(H,36,37)/t19?,22-,28?/m0/s1
InChIKeyJDAPHGNEXCUTQO-JKLGZZSBSA-N
XLogP4.48
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 9-[2-(dimethylamino)ethylamino]-19-[(2S)-2-fluorocyclohexyl]-5-methoxy-10-oxo-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 9-[2-(dimethylamino)ethylamino]-19-[(2S)-2-fluorocyclohexyl]-5-methoxy-10-oxo-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 9-[2-(dimethylamino)ethylamino]-19-[(2S)-2-fluorocyclohexyl]-5-methoxy-10-oxo-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 16722837) is 9-[2-(dimethylamino)ethylamino]-19-[(2S)-2-fluorocyclohexyl]-5-methoxy-10-oxo-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 9-[2-(dimethylamino)ethylamino]-19-[(2S)-2-fluorocyclohexyl]-5-methoxy-10-oxo-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 9-[2-(dimethylamino)ethylamino]-19-[(2S)-2-fluorocyclohexyl]-5-methoxy-10-oxo-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 COc1ccc2c(c1)NC(NCCN(C)C)C(=O)Cn1c-2c(C2CCCC[C@@H]2F)c2ccc(C(=O)O)cc21.
What is the InChIKey of 9-[2-(dimethylamino)ethylamino]-19-[(2S)-2-fluorocyclohexyl]-5-methoxy-10-oxo-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 JDAPHGNEXCUTQO-JKLGZZSBSA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-33(2)13-12-31-28-25(35)16-34-24-14-17(29(36)37)8-10-21(24)26(19-6-4-5-7-22(19)30)27(34)20-11-9-18(38-3)15-23(20)32-28/h8-11,14-15,19,22,28,31-32H,4-7,12-13,16H2,1-3H3,(H,36,37)/t19?,22-,28?/m0/s1.
What are the key properties of 9-[2-(dimethylamino)ethylamino]-19-[(2S)-2-fluorocyclohexyl]-5-methoxy-10-oxo-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?
9-[2-(dimethylamino)ethylamino]-19-[(2S)-2-fluorocyclohexyl]-5-methoxy-10-oxo-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 522.62 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(dimethylamino)ethylamino]-19-[(2S)-2-fluorocyclohexyl]-5-methoxy-10-oxo-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 16722837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).