2-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]-2-methylpropanoic acid

C23H22FN7O3 — CID 155285969

IUPAC2-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]-2-methylpropanoic acid
SMILESCn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(NC(C)(C)C(=O)O)cc1
InChIInChI=1S/C23H22FN7O3/c1-23(2,22(33)34)28-13-6-4-11(5-7-13)18-17(20-25-10-26-31(20)3)19-16-14(21(32)30-29-19)8-12(24)9-15(16)27-18/h4-10,17-18,27-28H,1-3H3,(H,30,32)(H,33,34)
InChIKeyXBWUCZRGRYECDJ-UHFFFAOYSA-N
MW463.47 g/mol
LogP2.76
Rot. Bonds5

About 2-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]-2-methylpropanoic acid

2-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]-2-methylpropanoic acid (PubChem CID 155285969) has the molecular formula C23H22FN7O3 and a molecular weight of 463.47 g/mol. Its IUPAC name is 2-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]-2-methylpropanoic acid
PubChem CID155285969
Molecular FormulaC23H22FN7O3
Molecular Weight463.47 g/mol
Exact Mass463.18
IUPAC Name2-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]-2-methylpropanoic acid
SMILESCn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(NC(C)(C)C(=O)O)cc1
InChIInChI=1S/C23H22FN7O3/c1-23(2,22(33)34)28-13-6-4-11(5-7-13)18-17(20-25-10-26-31(20)3)19-16-14(21(32)30-29-19)8-12(24)9-15(16)27-18/h4-10,17-18,27-28H,1-3H3,(H,30,32)(H,33,34)
InChIKeyXBWUCZRGRYECDJ-UHFFFAOYSA-N
XLogP2.76
TPSA137.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]-2-methylpropanoic acid with MolForge

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Related Compounds

(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
(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
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
(11R,12S)-7-fluoro-11-(4-methoxyphenyl)-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;molecular hydrogen
CID 176978496
(11S,12R)-3-deuterio-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 175691775
11-[4-[(dimethylamino)methyl]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 135998417
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
(11S,12R)-7-fluoro-11-[4-[3-(methylamino)propoxy]phenyl]-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 176978457
(3R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[[4-[3-[3-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]propoxy]propylamino]phenyl]sulfonylmethyl]-3-hydroxybutanamide
CID 174047633
2-(dimethylamino)ethyl-[[(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-3-yl]methyl]carbamic acid
CID 146512041
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-[3-[3-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]propoxy]propoxy]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide
CID 147806452

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]-2-methylpropanoic acid (CID 155285969) is 2-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]-2-methylpropanoic acid is Cn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(NC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]-2-methylpropanoic acid?
The InChIKey is XBWUCZRGRYECDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O3/c1-23(2,22(33)34)28-13-6-4-11(5-7-13)18-17(20-25-10-26-31(20)3)19-16-14(21(32)30-29-19)8-12(24)9-15(16)27-18/h4-10,17-18,27-28H,1-3H3,(H,30,32)(H,33,34).
What are the key properties of 2-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]-2-methylpropanoic acid?
2-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]-2-methylpropanoic acid has a molecular weight of 463.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]-2-methylpropanoic acid is sourced from PubChem (CID 155285969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).