1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one

C26H23F3N4O — CID 58079421

IUPAC1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
SMILESCn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)nc31)CN1CCC2CC1
InChIInChI=1S/C26H23F3N4O/c1-31-24-17-8-11-32(12-9-17)15-21(24)20-6-7-22(30-25(20)31)33-13-10-18(14-23(33)34)16-2-4-19(5-3-16)26(27,28)29/h2-7,10,13-14,17H,8-9,11-12,15H2,1H3
InChIKeyNBDPMAUQGFUHFV-UHFFFAOYSA-N
MW464.49 g/mol
LogP5.10
Rot. Bonds2

About 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one

1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one (PubChem CID 58079421) has the molecular formula C26H23F3N4O and a molecular weight of 464.49 g/mol. Its IUPAC name is 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
PubChem CID58079421
Molecular FormulaC26H23F3N4O
Molecular Weight464.49 g/mol
Exact Mass464.18
IUPAC Name1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
SMILESCn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)nc31)CN1CCC2CC1
InChIInChI=1S/C26H23F3N4O/c1-31-24-17-8-11-32(12-9-17)15-21(24)20-6-7-22(30-25(20)31)33-13-10-18(14-23(33)34)16-2-4-19(5-3-16)26(27,28)29/h2-7,10,13-14,17H,8-9,11-12,15H2,1H3
InChIKeyNBDPMAUQGFUHFV-UHFFFAOYSA-N
XLogP5.10
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The IUPAC name of 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one (CID 58079421) is 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one.
What is the SMILES notation for 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The canonical SMILES for 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one is Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)nc31)CN1CCC2CC1.
What is the InChIKey of 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
The InChIKey is NBDPMAUQGFUHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O/c1-31-24-17-8-11-32(12-9-17)15-21(24)20-6-7-22(30-25(20)31)33-13-10-18(14-23(33)34)16-2-4-19(5-3-16)26(27,28)29/h2-7,10,13-14,17H,8-9,11-12,15H2,1H3.
What are the key properties of 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one?
1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one has a molecular weight of 464.49 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-3,5,12-triazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-6-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one is sourced from PubChem (CID 58079421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).