(1R,12S)-7-oxo-4-(trifluoromethyl)-10-(5,6,7-trimethoxycinnoline-3-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylic acid

C25H19F3N4O7 — CID 67804070

IUPAC(1R,12S)-7-oxo-4-(trifluoromethyl)-10-(5,6,7-trimethoxycinnoline-3-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylic acid
SMILESCOc1cc2nnc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C(F)(F)F)c(C(=O)O)c35)cc2c(OC)c1OC
InChIInChI=1S/C25H19F3N4O7/c1-37-14-5-11-10(19(38-2)20(14)39-3)4-12(31-30-11)22(34)32-8-9-7-24(9)15(32)6-13(33)18-17(24)16(23(35)36)21(29-18)25(26,27)28/h4-6,9,29H,7-8H2,1-3H3,(H,35,36)/t9-,24+/m1/s1
InChIKeyZUTKQLLQKROSAJ-ITSYKEIMSA-N
MW544.44 g/mol
LogP3.19
Rot. Bonds5

About (1R,12S)-7-oxo-4-(trifluoromethyl)-10-(5,6,7-trimethoxycinnoline-3-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylic acid

(1R,12S)-7-oxo-4-(trifluoromethyl)-10-(5,6,7-trimethoxycinnoline-3-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylic acid (PubChem CID 67804070) has the molecular formula C25H19F3N4O7 and a molecular weight of 544.44 g/mol. Its IUPAC name is (1R,12S)-7-oxo-4-(trifluoromethyl)-10-(5,6,7-trimethoxycinnoline-3-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,12S)-7-oxo-4-(trifluoromethyl)-10-(5,6,7-trimethoxycinnoline-3-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylic acid
PubChem CID67804070
Molecular FormulaC25H19F3N4O7
Molecular Weight544.44 g/mol
Exact Mass544.12
IUPAC Name(1R,12S)-7-oxo-4-(trifluoromethyl)-10-(5,6,7-trimethoxycinnoline-3-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylic acid
SMILESCOc1cc2nnc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C(F)(F)F)c(C(=O)O)c35)cc2c(OC)c1OC
InChIInChI=1S/C25H19F3N4O7/c1-37-14-5-11-10(19(38-2)20(14)39-3)4-12(31-30-11)22(34)32-8-9-7-24(9)15(32)6-13(33)18-17(24)16(23(35)36)21(29-18)25(26,27)28/h4-6,9,29H,7-8H2,1-3H3,(H,35,36)/t9-,24+/m1/s1
InChIKeyZUTKQLLQKROSAJ-ITSYKEIMSA-N
XLogP3.19
TPSA143.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.44
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,12S)-7-oxo-4-(trifluoromethyl)-10-(5,6,7-trimethoxycinnoline-3-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylic acid with MolForge

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Related Compounds

methyl (1R,12S)-7-oxo-4-(trifluoromethyl)-10-[5-[(4,5,6-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 100990081
(1R,12S)-3-(hydroxymethyl)-4-methyl-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 10576055
prop-2-enyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10792011
benzyl (1R,12S)-4-methyl-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10531041
methyl (1S,12R)-10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 23628877
(2,3,5,6-tetrafluorophenyl) 2-[5-hydroxy-4-methoxy-1-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]acetate
CID 87065537
(1R,12S)-4-(2-acetyl-5-hydroxy-4-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-10-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 58260030
7-methoxy-5-methyl-2-(trifluoromethyl)-1H-indole-3-carboxylic acid
CID 84641803
S-methyl 5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate
CID 74071867
5-hydroxy-2-[5-hydroxy-4-methoxy-2-[(1R,13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide
CID 14958892
(1aS,7aS)-4,6-dimethoxy-5-methyl-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one
CID 10599818
5-hydroxy-2-[5-hydroxy-4-methoxy-2-[(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl)methyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide
CID 156530335

Frequently Asked Questions

What is the IUPAC name of (1R,12S)-7-oxo-4-(trifluoromethyl)-10-(5,6,7-trimethoxycinnoline-3-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylic acid?
The IUPAC name of (1R,12S)-7-oxo-4-(trifluoromethyl)-10-(5,6,7-trimethoxycinnoline-3-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylic acid (CID 67804070) is (1R,12S)-7-oxo-4-(trifluoromethyl)-10-(5,6,7-trimethoxycinnoline-3-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylic acid.
What is the SMILES notation for (1R,12S)-7-oxo-4-(trifluoromethyl)-10-(5,6,7-trimethoxycinnoline-3-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylic acid?
The canonical SMILES for (1R,12S)-7-oxo-4-(trifluoromethyl)-10-(5,6,7-trimethoxycinnoline-3-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylic acid is COc1cc2nnc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C(F)(F)F)c(C(=O)O)c35)cc2c(OC)c1OC.
What is the InChIKey of (1R,12S)-7-oxo-4-(trifluoromethyl)-10-(5,6,7-trimethoxycinnoline-3-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylic acid?
The InChIKey is ZUTKQLLQKROSAJ-ITSYKEIMSA-N. The full InChI is InChI=1S/C25H19F3N4O7/c1-37-14-5-11-10(19(38-2)20(14)39-3)4-12(31-30-11)22(34)32-8-9-7-24(9)15(32)6-13(33)18-17(24)16(23(35)36)21(29-18)25(26,27)28/h4-6,9,29H,7-8H2,1-3H3,(H,35,36)/t9-,24+/m1/s1.
What are the key properties of (1R,12S)-7-oxo-4-(trifluoromethyl)-10-(5,6,7-trimethoxycinnoline-3-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylic acid?
(1R,12S)-7-oxo-4-(trifluoromethyl)-10-(5,6,7-trimethoxycinnoline-3-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylic acid has a molecular weight of 544.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-7-oxo-4-(trifluoromethyl)-10-(5,6,7-trimethoxycinnoline-3-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylic acid is sourced from PubChem (CID 67804070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).