(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

C23H24FN7O2 — CID 176978457

IUPAC(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
SMILESCNCCCOc1ccc([C@H]2Nc3cc(F)cc4c(=O)[nH]nc(c34)[C@@H]2c2ncnn2C)cc1
InChIInChI=1S/C23H24FN7O2/c1-25-8-3-9-33-15-6-4-13(5-7-15)20-19(22-26-12-27-31(22)2)21-18-16(23(32)30-29-21)10-14(24)11-17(18)28-20/h4-7,10-12,19-20,25,28H,3,8-9H2,1-2H3,(H,30,32)/t19-,20-/m1/s1
InChIKeyCOSFERBZWDOTCB-WOJBJXKFSA-N
MW449.49 g/mol
LogP2.48
Rot. Bonds7

About (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

(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 (PubChem CID 176978457) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176978457
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name(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
SMILESCNCCCOc1ccc([C@H]2Nc3cc(F)cc4c(=O)[nH]nc(c34)[C@@H]2c2ncnn2C)cc1
InChIInChI=1S/C23H24FN7O2/c1-25-8-3-9-33-15-6-4-13(5-7-15)20-19(22-26-12-27-31(22)2)21-18-16(23(32)30-29-21)10-14(24)11-17(18)28-20/h4-7,10-12,19-20,25,28H,3,8-9H2,1-2H3,(H,30,32)/t19-,20-/m1/s1
InChIKeyCOSFERBZWDOTCB-WOJBJXKFSA-N
XLogP2.48
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 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
(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)-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
(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
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]-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
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
(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
(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
4-[2-(1,3-benzodioxol-5-yl)-4-[3-[4-[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]phenoxy]butoxy]propylamino]pyrrolidin-1-yl]-2-chloro-3-methylbenzonitrile
CID 146883061

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCCCOc1ccc([C@H]2Nc3cc(F)cc4c(=O)[nH]nc(c34)[C@@H]2c2ncnn2C)cc1.
What is the InChIKey of (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?
The InChIKey is COSFERBZWDOTCB-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-25-8-3-9-33-15-6-4-13(5-7-15)20-19(22-26-12-27-31(22)2)21-18-16(23(32)30-29-21)10-14(24)11-17(18)28-20/h4-7,10-12,19-20,25,28H,3,8-9H2,1-2H3,(H,30,32)/t19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.49 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176978457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).