1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one

C25H21F3N4O — CID 50903153

IUPAC1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one
SMILESCn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)cc31)C1CCC(C2)N1
InChIInChI=1S/C25H21F3N4O/c1-31-20-12-17(4-5-18(20)24-19-6-3-16(30-19)11-21(24)31)32-9-8-14(10-23(32)33)15-2-7-22(29-13-15)25(26,27)28/h2,4-5,7-10,12-13,16,19,30H,3,6,11H2,1H3
InChIKeyNAYVWRUHNOMLBF-UHFFFAOYSA-N
MW450.46 g/mol
LogP4.76
Rot. Bonds2

About 1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one

1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one (PubChem CID 50903153) has the molecular formula C25H21F3N4O and a molecular weight of 450.46 g/mol. Its IUPAC name is 1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one
PubChem CID50903153
Molecular FormulaC25H21F3N4O
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC Name1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one
SMILESCn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)cc31)C1CCC(C2)N1
InChIInChI=1S/C25H21F3N4O/c1-31-20-12-17(4-5-18(20)24-19-6-3-16(30-19)11-21(24)31)32-9-8-14(10-23(32)33)15-2-7-22(29-13-15)25(26,27)28/h2,4-5,7-10,12-13,16,19,30H,3,6,11H2,1H3
InChIKeyNAYVWRUHNOMLBF-UHFFFAOYSA-N
XLogP4.76
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one?
The IUPAC name of 1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one (CID 50903153) is 1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one.
What is the SMILES notation for 1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one?
The canonical SMILES for 1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one is Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)cc31)C1CCC(C2)N1.
What is the InChIKey of 1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one?
The InChIKey is NAYVWRUHNOMLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O/c1-31-20-12-17(4-5-18(20)24-19-6-3-16(30-19)11-21(24)31)32-9-8-14(10-23(32)33)15-2-7-22(29-13-15)25(26,27)28/h2,4-5,7-10,12-13,16,19,30H,3,6,11H2,1H3.
What are the key properties of 1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one?
1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one has a molecular weight of 450.46 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-2-one is sourced from PubChem (CID 50903153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).