(11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-[2-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

C21H19F2N7O — CID 176978450

IUPAC(11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-[2-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCNCCn1ncnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H19F2N7O/c1-24-6-7-30-20(25-10-26-30)17-18(11-2-4-12(22)5-3-11)27-15-9-13(23)8-14-16(15)19(17)28-29-21(14)31/h2-5,8-10,17-18,24,27H,6-7H2,1H3,(H,29,31)/t17-,18-/m0/s1
InChIKeyPPZYVDVPNZENIL-ROUUACIJSA-N
MW423.43 g/mol
LogP2.31
Rot. Bonds5

About (11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-[2-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

(11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-[2-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (PubChem CID 176978450) has the molecular formula C21H19F2N7O and a molecular weight of 423.43 g/mol. Its IUPAC name is (11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-[2-[2-(methylamino)ethyl]-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 Properties

Compound Name(11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-[2-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
PubChem CID176978450
Molecular FormulaC21H19F2N7O
Molecular Weight423.43 g/mol
Exact Mass423.16
IUPAC Name(11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-[2-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCNCCn1ncnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H19F2N7O/c1-24-6-7-30-20(25-10-26-30)17-18(11-2-4-12(22)5-3-11)27-15-9-13(23)8-14-16(15)19(17)28-29-21(14)31/h2-5,8-10,17-18,24,27H,6-7H2,1H3,(H,29,31)/t17-,18-/m0/s1
InChIKeyPPZYVDVPNZENIL-ROUUACIJSA-N
XLogP2.31
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-[2-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one 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-[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
(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
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
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
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-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
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)-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
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

Frequently Asked Questions

What is the IUPAC name of (11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-[2-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The IUPAC name of (11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-[2-[2-(methylamino)ethyl]-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 176978450) is (11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-[2-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.
What is the SMILES notation for (11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-[2-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The canonical SMILES for (11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-[2-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is CNCCn1ncnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1c1ccc(F)cc1.
What is the InChIKey of (11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-[2-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The InChIKey is PPZYVDVPNZENIL-ROUUACIJSA-N. The full InChI is InChI=1S/C21H19F2N7O/c1-24-6-7-30-20(25-10-26-30)17-18(11-2-4-12(22)5-3-11)27-15-9-13(23)8-14-16(15)19(17)28-29-21(14)31/h2-5,8-10,17-18,24,27H,6-7H2,1H3,(H,29,31)/t17-,18-/m0/s1.
What are the key properties of (11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-[2-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
(11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-[2-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one has a molecular weight of 423.43 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-[2-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is sourced from PubChem (CID 176978450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).