12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one

C18H14FN7O — CID 136511247

IUPAC12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
SMILESO=c1[nH]nc2c3c(cccc13)NNC(c1ccc(F)cc1)C2c1ncn[nH]1
InChIInChI=1S/C18H14FN7O/c19-10-6-4-9(5-7-10)15-14(17-20-8-21-25-17)16-13-11(18(27)26-24-16)2-1-3-12(13)22-23-15/h1-8,14-15,22-23H,(H,26,27)(H,20,21,25)
InChIKeyXPGZQCCGZASJBP-UHFFFAOYSA-N
MW363.36 g/mol
LogP1.98
Rot. Bonds2

About 12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one

12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (PubChem CID 136511247) has the molecular formula C18H14FN7O and a molecular weight of 363.36 g/mol. Its IUPAC name is 12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one.

Molecular Properties

Compound Name12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
PubChem CID136511247
Molecular FormulaC18H14FN7O
Molecular Weight363.36 g/mol
Exact Mass363.12
IUPAC Name12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
SMILESO=c1[nH]nc2c3c(cccc13)NNC(c1ccc(F)cc1)C2c1ncn[nH]1
InChIInChI=1S/C18H14FN7O/c19-10-6-4-9(5-7-10)15-14(17-20-8-21-25-17)16-13-11(18(27)26-24-16)2-1-3-12(13)22-23-15/h1-8,14-15,22-23H,(H,26,27)(H,20,21,25)
InChIKeyXPGZQCCGZASJBP-UHFFFAOYSA-N
XLogP1.98
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-fluoro-12-(4-fluorophenyl)-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 136511270
12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-(1H-1,2,4-triazol-5-yl)-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14)-tetraen-4-one
CID 71270555
(11S,12S)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 136691065
(12S)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 136983639
7-bromo-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 172751636
12-[4-(azetidin-1-ylmethyl)phenyl]-13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 136511289
(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;methanesulfonic acid
CID 154574587
12-[4-(azetidin-1-ylmethyl)phenyl]-7-fluoro-13-(2-propyl-1,2,4-triazol-3-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 136511255
7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
CID 136511265
11-[4-(aminomethyl)phenyl]-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 176978509
11-[4-[(dimethylamino)methyl]phenyl]-12-(4-methoxyphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 135998426
11-[4-(methylaminomethyl)phenyl]-12-(4-propan-2-ylphenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 136609301

Frequently Asked Questions

What is the IUPAC name of 12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The IUPAC name of 12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (CID 136511247) is 12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one.
What is the SMILES notation for 12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The canonical SMILES for 12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one is O=c1[nH]nc2c3c(cccc13)NNC(c1ccc(F)cc1)C2c1ncn[nH]1.
What is the InChIKey of 12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The InChIKey is XPGZQCCGZASJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN7O/c19-10-6-4-9(5-7-10)15-14(17-20-8-21-25-17)16-13-11(18(27)26-24-16)2-1-3-12(13)22-23-15/h1-8,14-15,22-23H,(H,26,27)(H,20,21,25).
What are the key properties of 12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one has a molecular weight of 363.36 g/mol, XLogP of 1.98, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-fluorophenyl)-13-(1H-1,2,4-triazol-5-yl)-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one is sourced from PubChem (CID 136511247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).