13,13-difluoro-5,9-bis[(4-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one

C26H28F2N4O — CID 170360620

IUPAC13,13-difluoro-5,9-bis[(4-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one
SMILESCc1ccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C)cc2)C2=NCC(F)(F)CN23)cc1
InChIInChI=1S/C26H28F2N4O/c1-18-3-7-20(8-4-18)13-30-12-11-23-22(15-30)24(33)31(14-21-9-5-19(2)6-10-21)25-29-16-26(27,28)17-32(23)25/h3-10H,11-17H2,1-2H3
InChIKeyLTJLDPSPSZNPED-UHFFFAOYSA-N
MW450.53 g/mol
LogP4.11
Rot. Bonds4

About 13,13-difluoro-5,9-bis[(4-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one

13,13-difluoro-5,9-bis[(4-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one (PubChem CID 170360620) has the molecular formula C26H28F2N4O and a molecular weight of 450.53 g/mol. Its IUPAC name is 13,13-difluoro-5,9-bis[(4-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one.

Molecular Properties

Compound Name13,13-difluoro-5,9-bis[(4-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one
PubChem CID170360620
Molecular FormulaC26H28F2N4O
Molecular Weight450.53 g/mol
Exact Mass450.22
IUPAC Name13,13-difluoro-5,9-bis[(4-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one
SMILESCc1ccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C)cc2)C2=NCC(F)(F)CN23)cc1
InChIInChI=1S/C26H28F2N4O/c1-18-3-7-20(8-4-18)13-30-12-11-23-22(15-30)24(33)31(14-21-9-5-19(2)6-10-21)25-29-16-26(27,28)17-32(23)25/h3-10H,11-17H2,1-2H3
InChIKeyLTJLDPSPSZNPED-UHFFFAOYSA-N
XLogP4.11
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13,13-difluoro-5,9-bis[(4-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one with MolForge

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Related Compounds

5,9-bis[(4-methylphenyl)methyl]spiro[1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-diene-13,1'-cyclopropane]-8-one
CID 170360618
7,11-bis[(4-aminophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060358
11-benzyl-7-[2-(4-methylphenyl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139035790
11-[(3,4-difluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060377
11-benzyl-7-[(4-chloro-3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 134528553
11-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060289
11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;hydrochloride
CID 139034740
11-benzyl-7-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;2,2,2-trifluoroacetic acid
CID 139035201
7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 129041412
11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139035197
11-(pyrazin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139034103
11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060311

Frequently Asked Questions

What is the IUPAC name of 13,13-difluoro-5,9-bis[(4-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one?
The IUPAC name of 13,13-difluoro-5,9-bis[(4-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one (CID 170360620) is 13,13-difluoro-5,9-bis[(4-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one.
What is the SMILES notation for 13,13-difluoro-5,9-bis[(4-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one?
The canonical SMILES for 13,13-difluoro-5,9-bis[(4-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one is Cc1ccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C)cc2)C2=NCC(F)(F)CN23)cc1.
What is the InChIKey of 13,13-difluoro-5,9-bis[(4-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one?
The InChIKey is LTJLDPSPSZNPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O/c1-18-3-7-20(8-4-18)13-30-12-11-23-22(15-30)24(33)31(14-21-9-5-19(2)6-10-21)25-29-16-26(27,28)17-32(23)25/h3-10H,11-17H2,1-2H3.
What are the key properties of 13,13-difluoro-5,9-bis[(4-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one?
13,13-difluoro-5,9-bis[(4-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one has a molecular weight of 450.53 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-difluoro-5,9-bis[(4-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-8-one is sourced from PubChem (CID 170360620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).