(1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-fluorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide

C28H31FN4O — CID 11597764

IUPAC(1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-fluorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide
SMILESC[C@]12CC[C@H]3[C@@H](CCC4n5ccnc5C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cccc(F)c1C#N
InChIInChI=1S/C28H31FN4O/c1-27-12-10-20-17(6-9-24-28(20,2)13-11-25-31-14-15-33(24)25)19(27)7-8-21(27)26(34)32-23-5-3-4-22(29)18(23)16-30/h3-5,11,13-15,17,19-21,24H,6-10,12H2,1-2H3,(H,32,34)/t17-,19-,20-,21+,24?,27-,28+/m0/s1
InChIKeyKXCLXAFNWCHREY-RXGDFKENSA-N
MW458.58 g/mol
LogP5.96
Rot. Bonds2

About (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-fluorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide

(1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-fluorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide (PubChem CID 11597764) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-fluorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide.

Molecular Properties

Compound Name(1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-fluorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide
PubChem CID11597764
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC Name(1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-fluorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide
SMILESC[C@]12CC[C@H]3[C@@H](CCC4n5ccnc5C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cccc(F)c1C#N
InChIInChI=1S/C28H31FN4O/c1-27-12-10-20-17(6-9-24-28(20,2)13-11-25-31-14-15-33(24)25)19(27)7-8-21(27)26(34)32-23-5-3-4-22(29)18(23)16-30/h3-5,11,13-15,17,19-21,24H,6-10,12H2,1-2H3,(H,32,34)/t17-,19-,20-,21+,24?,27-,28+/m0/s1
InChIKeyKXCLXAFNWCHREY-RXGDFKENSA-N
XLogP5.96
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-fluorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-fluorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide?
The IUPAC name of (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-fluorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide (CID 11597764) is (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-fluorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide.
What is the SMILES notation for (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-fluorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide?
The canonical SMILES for (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-fluorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide is C[C@]12CC[C@H]3[C@@H](CCC4n5ccnc5C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1cccc(F)c1C#N.
What is the InChIKey of (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-fluorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide?
The InChIKey is KXCLXAFNWCHREY-RXGDFKENSA-N. The full InChI is InChI=1S/C28H31FN4O/c1-27-12-10-20-17(6-9-24-28(20,2)13-11-25-31-14-15-33(24)25)19(27)7-8-21(27)26(34)32-23-5-3-4-22(29)18(23)16-30/h3-5,11,13-15,17,19-21,24H,6-10,12H2,1-2H3,(H,32,34)/t17-,19-,20-,21+,24?,27-,28+/m0/s1.
What are the key properties of (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-fluorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide?
(1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-fluorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 5.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13S,14S,17S,18S)-N-(2-cyano-3-fluorophenyl)-2,18-dimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-3,5,7-triene-17-carboxamide is sourced from PubChem (CID 11597764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).