12-[(4-fluorophenyl)methoxy]-5,7-dimethyl-3-(2-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C25H21FN4O — CID 68919274

IUPAC12-[(4-fluorophenyl)methoxy]-5,7-dimethyl-3-(2-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1ccccc1-c1nc(C)c2c(C)nc3ccc(OCc4ccc(F)cc4)nc3n12
InChIInChI=1S/C25H21FN4O/c1-15-6-4-5-7-20(15)24-28-17(3)23-16(2)27-21-12-13-22(29-25(21)30(23)24)31-14-18-8-10-19(26)11-9-18/h4-13H,14H2,1-3H3
InChIKeyWVVLWNFHEQFMBQ-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.59
Rot. Bonds4

About 12-[(4-fluorophenyl)methoxy]-5,7-dimethyl-3-(2-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

12-[(4-fluorophenyl)methoxy]-5,7-dimethyl-3-(2-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 68919274) has the molecular formula C25H21FN4O and a molecular weight of 412.47 g/mol. Its IUPAC name is 12-[(4-fluorophenyl)methoxy]-5,7-dimethyl-3-(2-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-[(4-fluorophenyl)methoxy]-5,7-dimethyl-3-(2-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID68919274
Molecular FormulaC25H21FN4O
Molecular Weight412.47 g/mol
Exact Mass412.17
IUPAC Name12-[(4-fluorophenyl)methoxy]-5,7-dimethyl-3-(2-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1ccccc1-c1nc(C)c2c(C)nc3ccc(OCc4ccc(F)cc4)nc3n12
InChIInChI=1S/C25H21FN4O/c1-15-6-4-5-7-20(15)24-28-17(3)23-16(2)27-21-12-13-22(29-25(21)30(23)24)31-14-18-8-10-19(26)11-9-18/h4-13H,14H2,1-3H3
InChIKeyWVVLWNFHEQFMBQ-UHFFFAOYSA-N
XLogP5.59
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[(4-fluorophenyl)methoxy]-5,7-dimethyl-3-(2-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Related Compounds

5,7-dimethyl-3-(2-methylphenyl)-12-prop-2-ynoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 87623768
3-(2-chloro-4-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648496
12-(cyclopropylmethoxy)-3-(6-fluoro-2-methyl-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 68868399
12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42629948
3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42629470
12-methoxy-3-(4-methoxy-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42629700
12-methoxy-5,7-dimethyl-3-(3-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42630307
1-fluoro-4-[2-[(4-methylphenyl)methoxy]phenyl]benzene
CID 123297454
2-[4-[(4-fluorophenyl)methoxy]-6-methylpyrimidin-2-yl]phenol
CID 781265
9-methoxy-4-methyl-1-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 71295521
12-methoxy-5,7-dimethyl-3-pyridin-4-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42629579
3-(2-chloro-5-fluorophenyl)-12-methoxy-7-methyl-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648584

Frequently Asked Questions

What is the IUPAC name of 12-[(4-fluorophenyl)methoxy]-5,7-dimethyl-3-(2-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-[(4-fluorophenyl)methoxy]-5,7-dimethyl-3-(2-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 68919274) is 12-[(4-fluorophenyl)methoxy]-5,7-dimethyl-3-(2-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 12-[(4-fluorophenyl)methoxy]-5,7-dimethyl-3-(2-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-[(4-fluorophenyl)methoxy]-5,7-dimethyl-3-(2-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Cc1ccccc1-c1nc(C)c2c(C)nc3ccc(OCc4ccc(F)cc4)nc3n12.
What is the InChIKey of 12-[(4-fluorophenyl)methoxy]-5,7-dimethyl-3-(2-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is WVVLWNFHEQFMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O/c1-15-6-4-5-7-20(15)24-28-17(3)23-16(2)27-21-12-13-22(29-25(21)30(23)24)31-14-18-8-10-19(26)11-9-18/h4-13H,14H2,1-3H3.
What are the key properties of 12-[(4-fluorophenyl)methoxy]-5,7-dimethyl-3-(2-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-[(4-fluorophenyl)methoxy]-5,7-dimethyl-3-(2-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 412.47 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(4-fluorophenyl)methoxy]-5,7-dimethyl-3-(2-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 68919274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).