1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one

C26H23F3N4O — CID 66603581

IUPAC1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
SMILESCn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)nc31)CN1CCCC1C2
InChIInChI=1S/C26H23F3N4O/c1-31-22-14-19-3-2-11-32(19)15-21(22)20-8-9-23(30-25(20)31)33-12-10-17(13-24(33)34)16-4-6-18(7-5-16)26(27,28)29/h4-10,12-13,19H,2-3,11,14-15H2,1H3
InChIKeyKREGZZULLKPJOT-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.93
Rot. Bonds2

About 1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one

1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one (PubChem CID 66603581) has the molecular formula C26H23F3N4O and a molecular weight of 464.49 g/mol. Its IUPAC name is 1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
PubChem CID66603581
Molecular FormulaC26H23F3N4O
Molecular Weight464.49 g/mol
Exact Mass464.18
IUPAC Name1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
SMILESCn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)nc31)CN1CCCC1C2
InChIInChI=1S/C26H23F3N4O/c1-31-22-14-19-3-2-11-32(19)15-21(22)20-8-9-23(30-25(20)31)33-12-10-17(13-24(33)34)16-4-6-18(7-5-16)26(27,28)29/h4-10,12-13,19H,2-3,11,14-15H2,1H3
InChIKeyKREGZZULLKPJOT-UHFFFAOYSA-N
XLogP4.93
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The IUPAC name of 1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one (CID 66603581) is 1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one.
What is the SMILES notation for 1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The canonical SMILES for 1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one is Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)nc31)CN1CCCC1C2.
What is the InChIKey of 1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The InChIKey is KREGZZULLKPJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O/c1-31-22-14-19-3-2-11-32(19)15-21(22)20-8-9-23(30-25(20)31)33-12-10-17(13-24(33)34)16-4-6-18(7-5-16)26(27,28)29/h4-10,12-13,19H,2-3,11,14-15H2,1H3.
What are the key properties of 1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one has a molecular weight of 464.49 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methyl-6,8,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-5-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one is sourced from PubChem (CID 66603581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).