[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxy-3-pyridinyl)methanone

C23H22F2N4O2 — CID 146454763

IUPAC[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxy-3-pyridinyl)methanone
SMILESCOc1cncc(C(=O)N2[C@@H]3CCC[C@H]2c2nn(C)c(-c4cc(F)cc(F)c4)c2C3)c1
InChIInChI=1S/C23H22F2N4O2/c1-28-22(13-6-15(24)9-16(25)7-13)19-10-17-4-3-5-20(21(19)27-28)29(17)23(30)14-8-18(31-2)12-26-11-14/h6-9,11-12,17,20H,3-5,10H2,1-2H3/t17-,20+/m1/s1
InChIKeyJVGFIZWMMXEYFL-XLIONFOSSA-N
MW424.45 g/mol
LogP4.06
Rot. Bonds3

About [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxy-3-pyridinyl)methanone

[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxy-3-pyridinyl)methanone (PubChem CID 146454763) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxy-3-pyridinyl)methanone
PubChem CID146454763
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxy-3-pyridinyl)methanone
SMILESCOc1cncc(C(=O)N2[C@@H]3CCC[C@H]2c2nn(C)c(-c4cc(F)cc(F)c4)c2C3)c1
InChIInChI=1S/C23H22F2N4O2/c1-28-22(13-6-15(24)9-16(25)7-13)19-10-17-4-3-5-20(21(19)27-28)29(17)23(30)14-8-18(31-2)12-26-11-14/h6-9,11-12,17,20H,3-5,10H2,1-2H3/t17-,20+/m1/s1
InChIKeyJVGFIZWMMXEYFL-XLIONFOSSA-N
XLogP4.06
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxy-3-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxy-3-pyridinyl)methanone?
The IUPAC name of [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxy-3-pyridinyl)methanone (CID 146454763) is [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxy-3-pyridinyl)methanone is COc1cncc(C(=O)N2[C@@H]3CCC[C@H]2c2nn(C)c(-c4cc(F)cc(F)c4)c2C3)c1.
What is the InChIKey of [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxy-3-pyridinyl)methanone?
The InChIKey is JVGFIZWMMXEYFL-XLIONFOSSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c1-28-22(13-6-15(24)9-16(25)7-13)19-10-17-4-3-5-20(21(19)27-28)29(17)23(30)14-8-18(31-2)12-26-11-14/h6-9,11-12,17,20H,3-5,10H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxy-3-pyridinyl)methanone?
[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxy-3-pyridinyl)methanone has a molecular weight of 424.45 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 146454763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).