(2R,6S)-11-(3-chlorophenyl)-7-N-(4-cyanophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7,10-dicarboxamide

C23H19ClN6O3 — CID 118085407

IUPAC(2R,6S)-11-(3-chlorophenyl)-7-N-(4-cyanophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7,10-dicarboxamide
SMILESN#Cc1ccc(NC(=O)N2Cc3c(C(N)=O)c(-c4cccc(Cl)c4)nn3[C@H]3COC[C@H]32)cc1
InChIInChI=1S/C23H19ClN6O3/c24-15-3-1-2-14(8-15)21-20(22(26)31)17-10-29(18-11-33-12-19(18)30(17)28-21)23(32)27-16-6-4-13(9-25)5-7-16/h1-8,18-19H,10-12H2,(H2,26,31)(H,27,32)/t18-,19+/m1/s1
InChIKeyJEOQBORVNWSXTE-MOPGFXCFSA-N
MW462.90 g/mol
LogP3.16
Rot. Bonds3

About (2R,6S)-11-(3-chlorophenyl)-7-N-(4-cyanophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7,10-dicarboxamide

(2R,6S)-11-(3-chlorophenyl)-7-N-(4-cyanophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7,10-dicarboxamide (PubChem CID 118085407) has the molecular formula C23H19ClN6O3 and a molecular weight of 462.90 g/mol. Its IUPAC name is (2R,6S)-11-(3-chlorophenyl)-7-N-(4-cyanophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7,10-dicarboxamide.

Molecular Properties

Compound Name(2R,6S)-11-(3-chlorophenyl)-7-N-(4-cyanophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7,10-dicarboxamide
PubChem CID118085407
Molecular FormulaC23H19ClN6O3
Molecular Weight462.90 g/mol
Exact Mass462.12
IUPAC Name(2R,6S)-11-(3-chlorophenyl)-7-N-(4-cyanophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7,10-dicarboxamide
SMILESN#Cc1ccc(NC(=O)N2Cc3c(C(N)=O)c(-c4cccc(Cl)c4)nn3[C@H]3COC[C@H]32)cc1
InChIInChI=1S/C23H19ClN6O3/c24-15-3-1-2-14(8-15)21-20(22(26)31)17-10-29(18-11-33-12-19(18)30(17)28-21)23(32)27-16-6-4-13(9-25)5-7-16/h1-8,18-19H,10-12H2,(H2,26,31)(H,27,32)/t18-,19+/m1/s1
InChIKeyJEOQBORVNWSXTE-MOPGFXCFSA-N
XLogP3.16
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,6S)-11-(3-chlorophenyl)-7-N-(4-cyanophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7,10-dicarboxamide with MolForge

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Related Compounds

5-N-(4-cyanophenyl)-7-(fluoromethyl)-2-(3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 144845027
2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122639736
2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)-7-(2-hydroxypropan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118080362
2-(3-chlorophenyl)-5-N-[1-(4-cyanophenyl)-3,3-difluorocyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118071310
5-N-(4-cyanophenyl)-2-(2,3-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122650953
1'-acetyl-2-(3-chloro-4-fluorophenyl)-5-N-(4-cyanophenyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-azetidine]-3,5-dicarboxamide
CID 118085543
5-N-(4-cyanophenyl)-2-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122650856
2-(3-chlorophenyl)-5-N-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061426
5-N-(4-cyanophenyl)-2-(3-fluorophenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyridine-7,1'-cyclopropane]-3,5-dicarboxamide
CID 141454930
(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide
CID 118069341
3-N-(4-cyanophenyl)-2-(3-methylsulfonylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122639718
2-(3-chlorophenyl)-5-N-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118062081

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-11-(3-chlorophenyl)-7-N-(4-cyanophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7,10-dicarboxamide?
The IUPAC name of (2R,6S)-11-(3-chlorophenyl)-7-N-(4-cyanophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7,10-dicarboxamide (CID 118085407) is (2R,6S)-11-(3-chlorophenyl)-7-N-(4-cyanophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7,10-dicarboxamide.
What is the SMILES notation for (2R,6S)-11-(3-chlorophenyl)-7-N-(4-cyanophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7,10-dicarboxamide?
The canonical SMILES for (2R,6S)-11-(3-chlorophenyl)-7-N-(4-cyanophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7,10-dicarboxamide is N#Cc1ccc(NC(=O)N2Cc3c(C(N)=O)c(-c4cccc(Cl)c4)nn3[C@H]3COC[C@H]32)cc1.
What is the InChIKey of (2R,6S)-11-(3-chlorophenyl)-7-N-(4-cyanophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7,10-dicarboxamide?
The InChIKey is JEOQBORVNWSXTE-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H19ClN6O3/c24-15-3-1-2-14(8-15)21-20(22(26)31)17-10-29(18-11-33-12-19(18)30(17)28-21)23(32)27-16-6-4-13(9-25)5-7-16/h1-8,18-19H,10-12H2,(H2,26,31)(H,27,32)/t18-,19+/m1/s1.
What are the key properties of (2R,6S)-11-(3-chlorophenyl)-7-N-(4-cyanophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7,10-dicarboxamide?
(2R,6S)-11-(3-chlorophenyl)-7-N-(4-cyanophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7,10-dicarboxamide has a molecular weight of 462.90 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-11-(3-chlorophenyl)-7-N-(4-cyanophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7,10-dicarboxamide is sourced from PubChem (CID 118085407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).