11-chloro-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C23H19ClF2N4O2 — CID 122540227

IUPAC11-chloro-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCOc1ccc(-c2cn3c4c(nc3cc2Cl)CCCN4c2ccccc2OC(F)F)cn1
InChIInChI=1S/C23H19ClF2N4O2/c1-31-21-9-8-14(12-27-21)15-13-30-20(11-16(15)24)28-17-5-4-10-29(22(17)30)18-6-2-3-7-19(18)32-23(25)26/h2-3,6-9,11-13,23H,4-5,10H2,1H3
InChIKeyMDOOVNVPGLCIQS-UHFFFAOYSA-N
MW456.88 g/mol
LogP5.74
Rot. Bonds5

About 11-chloro-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

11-chloro-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 122540227) has the molecular formula C23H19ClF2N4O2 and a molecular weight of 456.88 g/mol. Its IUPAC name is 11-chloro-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name11-chloro-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID122540227
Molecular FormulaC23H19ClF2N4O2
Molecular Weight456.88 g/mol
Exact Mass456.12
IUPAC Name11-chloro-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCOc1ccc(-c2cn3c4c(nc3cc2Cl)CCCN4c2ccccc2OC(F)F)cn1
InChIInChI=1S/C23H19ClF2N4O2/c1-31-21-9-8-14(12-27-21)15-13-30-20(11-16(15)24)28-17-5-4-10-29(22(17)30)18-6-2-3-7-19(18)32-23(25)26/h2-3,6-9,11-13,23H,4-5,10H2,1H3
InChIKeyMDOOVNVPGLCIQS-UHFFFAOYSA-N
XLogP5.74
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.88
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-chloro-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene with MolForge

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Related Compounds

11-chloro-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid
CID 122540246
3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CID 118142501
sodium 1-[5-[7-chloro-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
CID 118235638
11-chloro-12-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CID 122549538
3-(2,5-dimethylphenyl)-12-(6-methyl-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CID 145157602
2-(6-methoxy-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 126832344
4-(6-methoxy-3-pyridinyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-one
CID 118152407
3-chloro-5-(6-methoxy-3-pyridinyl)benzoic acid
CID 114020568
1-[3,5-dichloro-4-(6-methoxy-3-pyridinyl)phenyl]-1,2,4-triazole-3,5-diamine
CID 118590880
3,5-dichloro-4-(6-methoxy-3-pyridinyl)aniline
CID 90390971
2-[2-[3-chloro-4-(6-methoxy-3-pyridinyl)phenyl]acetyl]cyclopentene-1-carboxylic acid
CID 58076308
2-[2-(6-methoxy-3-pyridinyl)phenoxy]propanamide
CID 56716468

Frequently Asked Questions

What is the IUPAC name of 11-chloro-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 11-chloro-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 122540227) is 11-chloro-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 11-chloro-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 11-chloro-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is COc1ccc(-c2cn3c4c(nc3cc2Cl)CCCN4c2ccccc2OC(F)F)cn1.
What is the InChIKey of 11-chloro-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is MDOOVNVPGLCIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O2/c1-31-21-9-8-14(12-27-21)15-13-30-20(11-16(15)24)28-17-5-4-10-29(22(17)30)18-6-2-3-7-19(18)32-23(25)26/h2-3,6-9,11-13,23H,4-5,10H2,1H3.
What are the key properties of 11-chloro-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
11-chloro-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 456.88 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 122540227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).