9-[2-(dimethylamino)ethyl]-N-ethylsulfonyl-19-[(1R,2S)-2-fluorocyclohexyl]-5-phenylmethoxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide

C37H45FN4O4S — CID 68930995

IUPAC9-[2-(dimethylamino)ethyl]-N-ethylsulfonyl-19-[(1R,2S)-2-fluorocyclohexyl]-5-phenylmethoxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
SMILESCCS(=O)(=O)NC(=O)c1ccc2c([C@H]3CCCC[C@@H]3F)c3n(c2c1)CCN(CCN(C)C)Cc1cc(OCc2ccccc2)ccc1-3
InChIInChI=1S/C37H45FN4O4S/c1-4-47(44,45)39-37(43)27-14-16-32-34(23-27)42-21-20-41(19-18-40(2)3)24-28-22-29(46-25-26-10-6-5-7-11-26)15-17-30(28)36(42)35(32)31-12-8-9-13-33(31)38/h5-7,10-11,14-17,22-23,31,33H,4,8-9,12-13,18-21,24-25H2,1-3H3,(H,39,43)/t31-,33-/m0/s1
InChIKeyNJNFGNGGYCWZLV-WEZIJMHWSA-N
MW660.86 g/mol
LogP6.34
Rot. Bonds10

About 9-[2-(dimethylamino)ethyl]-N-ethylsulfonyl-19-[(1R,2S)-2-fluorocyclohexyl]-5-phenylmethoxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide

9-[2-(dimethylamino)ethyl]-N-ethylsulfonyl-19-[(1R,2S)-2-fluorocyclohexyl]-5-phenylmethoxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide (PubChem CID 68930995) has the molecular formula C37H45FN4O4S and a molecular weight of 660.86 g/mol. Its IUPAC name is 9-[2-(dimethylamino)ethyl]-N-ethylsulfonyl-19-[(1R,2S)-2-fluorocyclohexyl]-5-phenylmethoxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide.

Molecular Properties

Compound Name9-[2-(dimethylamino)ethyl]-N-ethylsulfonyl-19-[(1R,2S)-2-fluorocyclohexyl]-5-phenylmethoxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
PubChem CID68930995
Molecular FormulaC37H45FN4O4S
Molecular Weight660.86 g/mol
Exact Mass660.31
IUPAC Name9-[2-(dimethylamino)ethyl]-N-ethylsulfonyl-19-[(1R,2S)-2-fluorocyclohexyl]-5-phenylmethoxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
SMILESCCS(=O)(=O)NC(=O)c1ccc2c([C@H]3CCCC[C@@H]3F)c3n(c2c1)CCN(CCN(C)C)Cc1cc(OCc2ccccc2)ccc1-3
InChIInChI=1S/C37H45FN4O4S/c1-4-47(44,45)39-37(43)27-14-16-32-34(23-27)42-21-20-41(19-18-40(2)3)24-28-22-29(46-25-26-10-6-5-7-11-26)15-17-30(28)36(42)35(32)31-12-8-9-13-33(31)38/h5-7,10-11,14-17,22-23,31,33H,4,8-9,12-13,18-21,24-25H2,1-3H3,(H,39,43)/t31-,33-/m0/s1
InChIKeyNJNFGNGGYCWZLV-WEZIJMHWSA-N
XLogP6.34
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.86
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-[2-(dimethylamino)ethyl]-N-ethylsulfonyl-19-[(1R,2S)-2-fluorocyclohexyl]-5-phenylmethoxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide with MolForge

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Related Compounds

9-[2-(dimethylamino)ethyl]-5-ethoxy-19-[(1R,2S)-2-fluorocyclohexyl]-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 68935017
9-[2-(dimethylamino)ethyl]-19-[(1R,2S)-2-fluorocyclohexyl]-5-pyrimidin-2-yloxy-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 68930492
5-[2-(dimethylamino)ethyl]-13-(2-fluorocyclohexyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 68930380
5-chloro-9-[2-(dimethylamino)ethyl]-19-[(1S,2R)-2-fluorocyclohexyl]-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 68933331
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
9-[2-(diethylamino)ethyl]-5-fluoro-19-[(1R,2S)-2-fluorocyclohexyl]-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 68937599
19-[(2S)-2-fluorocyclohexyl]-9-methyl-5-phenylmethoxy-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 16722899
9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(pyridin-4-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 16722344
9-[2-(diethylamino)ethyl]-4-fluoro-19-[(1S,2R)-2-fluorocyclohexyl]-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 68936353
5-[2-(dimethylamino)ethyl]-13-[(2S)-2-fluorocyclohexyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 16722841
9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-10-oxo-5-(pyridin-2-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 16722637
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

Frequently Asked Questions

What is the IUPAC name of 9-[2-(dimethylamino)ethyl]-N-ethylsulfonyl-19-[(1R,2S)-2-fluorocyclohexyl]-5-phenylmethoxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?
The IUPAC name of 9-[2-(dimethylamino)ethyl]-N-ethylsulfonyl-19-[(1R,2S)-2-fluorocyclohexyl]-5-phenylmethoxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide (CID 68930995) is 9-[2-(dimethylamino)ethyl]-N-ethylsulfonyl-19-[(1R,2S)-2-fluorocyclohexyl]-5-phenylmethoxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide.
What is the SMILES notation for 9-[2-(dimethylamino)ethyl]-N-ethylsulfonyl-19-[(1R,2S)-2-fluorocyclohexyl]-5-phenylmethoxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?
The canonical SMILES for 9-[2-(dimethylamino)ethyl]-N-ethylsulfonyl-19-[(1R,2S)-2-fluorocyclohexyl]-5-phenylmethoxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide is CCS(=O)(=O)NC(=O)c1ccc2c([C@H]3CCCC[C@@H]3F)c3n(c2c1)CCN(CCN(C)C)Cc1cc(OCc2ccccc2)ccc1-3.
What is the InChIKey of 9-[2-(dimethylamino)ethyl]-N-ethylsulfonyl-19-[(1R,2S)-2-fluorocyclohexyl]-5-phenylmethoxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?
The InChIKey is NJNFGNGGYCWZLV-WEZIJMHWSA-N. The full InChI is InChI=1S/C37H45FN4O4S/c1-4-47(44,45)39-37(43)27-14-16-32-34(23-27)42-21-20-41(19-18-40(2)3)24-28-22-29(46-25-26-10-6-5-7-11-26)15-17-30(28)36(42)35(32)31-12-8-9-13-33(31)38/h5-7,10-11,14-17,22-23,31,33H,4,8-9,12-13,18-21,24-25H2,1-3H3,(H,39,43)/t31-,33-/m0/s1.
What are the key properties of 9-[2-(dimethylamino)ethyl]-N-ethylsulfonyl-19-[(1R,2S)-2-fluorocyclohexyl]-5-phenylmethoxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?
9-[2-(dimethylamino)ethyl]-N-ethylsulfonyl-19-[(1R,2S)-2-fluorocyclohexyl]-5-phenylmethoxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide has a molecular weight of 660.86 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(dimethylamino)ethyl]-N-ethylsulfonyl-19-[(1R,2S)-2-fluorocyclohexyl]-5-phenylmethoxy-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide is sourced from PubChem (CID 68930995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).