8-(2,6-dimethoxy-3-pyridinyl)-3-methyl-1-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one

C27H20F3N7O3 — CID 11977544

IUPAC8-(2,6-dimethoxy-3-pyridinyl)-3-methyl-1-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
SMILESCOc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(-n3cncn3)c(C(F)(F)F)c2)c(=O)n4C)c(OC)n1
InChIInChI=1S/C27H20F3N7O3/c1-35-22-12-32-20-7-4-15(17-6-9-23(39-2)34-25(17)40-3)10-18(20)24(22)37(26(35)38)16-5-8-21(36-14-31-13-33-36)19(11-16)27(28,29)30/h4-14H,1-3H3
InChIKeyPKKXMQSALKLVRD-UHFFFAOYSA-N
MW547.50 g/mol
LogP4.56
Rot. Bonds5

About 8-(2,6-dimethoxy-3-pyridinyl)-3-methyl-1-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one

8-(2,6-dimethoxy-3-pyridinyl)-3-methyl-1-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one (PubChem CID 11977544) has the molecular formula C27H20F3N7O3 and a molecular weight of 547.50 g/mol. Its IUPAC name is 8-(2,6-dimethoxy-3-pyridinyl)-3-methyl-1-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name8-(2,6-dimethoxy-3-pyridinyl)-3-methyl-1-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
PubChem CID11977544
Molecular FormulaC27H20F3N7O3
Molecular Weight547.50 g/mol
Exact Mass547.16
IUPAC Name8-(2,6-dimethoxy-3-pyridinyl)-3-methyl-1-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
SMILESCOc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(-n3cncn3)c(C(F)(F)F)c2)c(=O)n4C)c(OC)n1
InChIInChI=1S/C27H20F3N7O3/c1-35-22-12-32-20-7-4-15(17-6-9-23(39-2)34-25(17)40-3)10-18(20)24(22)37(26(35)38)16-5-8-21(36-14-31-13-33-36)19(11-16)27(28,29)30/h4-14H,1-3H3
InChIKeyPKKXMQSALKLVRD-UHFFFAOYSA-N
XLogP4.56
TPSA101.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dimethoxy-3-pyridinyl)-3-methyl-1-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 8-(2,6-dimethoxy-3-pyridinyl)-3-methyl-1-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one (CID 11977544) is 8-(2,6-dimethoxy-3-pyridinyl)-3-methyl-1-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 8-(2,6-dimethoxy-3-pyridinyl)-3-methyl-1-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 8-(2,6-dimethoxy-3-pyridinyl)-3-methyl-1-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one is COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(-n3cncn3)c(C(F)(F)F)c2)c(=O)n4C)c(OC)n1.
What is the InChIKey of 8-(2,6-dimethoxy-3-pyridinyl)-3-methyl-1-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is PKKXMQSALKLVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N7O3/c1-35-22-12-32-20-7-4-15(17-6-9-23(39-2)34-25(17)40-3)10-18(20)24(22)37(26(35)38)16-5-8-21(36-14-31-13-33-36)19(11-16)27(28,29)30/h4-14H,1-3H3.
What are the key properties of 8-(2,6-dimethoxy-3-pyridinyl)-3-methyl-1-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
8-(2,6-dimethoxy-3-pyridinyl)-3-methyl-1-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 547.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dimethoxy-3-pyridinyl)-3-methyl-1-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 11977544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).