3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C23H20F2N4O2 — CID 118142501

IUPAC3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCOc1ccc(-c2ccc3nc4c(n3c2)C(c2ccccc2OC(F)F)NCC4)cn1
InChIInChI=1S/C23H20F2N4O2/c1-30-20-9-7-14(12-27-20)15-6-8-19-28-17-10-11-26-21(22(17)29(19)13-15)16-4-2-3-5-18(16)31-23(24)25/h2-9,12-13,21,23,26H,10-11H2,1H3
InChIKeyWBEQHGKUFTYTOL-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.24
Rot. Bonds5

About 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 118142501) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID118142501
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCOc1ccc(-c2ccc3nc4c(n3c2)C(c2ccccc2OC(F)F)NCC4)cn1
InChIInChI=1S/C23H20F2N4O2/c1-30-20-9-7-14(12-27-20)15-6-8-19-28-17-10-11-26-21(22(17)29(19)13-15)16-4-2-3-5-18(16)31-23(24)25/h2-9,12-13,21,23,26H,10-11H2,1H3
InChIKeyWBEQHGKUFTYTOL-UHFFFAOYSA-N
XLogP4.24
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 118142501) is 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is COc1ccc(-c2ccc3nc4c(n3c2)C(c2ccccc2OC(F)F)NCC4)cn1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is WBEQHGKUFTYTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O2/c1-30-20-9-7-14(12-27-20)15-6-8-19-28-17-10-11-26-21(22(17)29(19)13-15)16-4-2-3-5-18(16)31-23(24)25/h2-9,12-13,21,23,26H,10-11H2,1H3.
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 422.44 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 118142501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).