11-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]morpholin-4-yl]-13-(2,4,5-trifluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one

C24H23F3N6O2 — CID 177152020

IUPAC11-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]morpholin-4-yl]-13-(2,4,5-trifluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
SMILESC/N=C/C(=C\N)C1CN(c2cc3c(=O)n4c(nc3c(-c3cc(F)c(F)cc3F)n2)CCC4)CCO1
InChIInChI=1S/C24H23F3N6O2/c1-29-11-13(10-28)19-12-32(5-6-35-19)21-8-15-23(30-20-3-2-4-33(20)24(15)34)22(31-21)14-7-17(26)18(27)9-16(14)25/h7-11,19H,2-6,12,28H2,1H3/b13-10+,29-11+
InChIKeyMLIOKACVDYEEBC-VZVNWCBKSA-N
MW484.48 g/mol
LogP2.57
Rot. Bonds4

About 11-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]morpholin-4-yl]-13-(2,4,5-trifluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one

11-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]morpholin-4-yl]-13-(2,4,5-trifluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one (PubChem CID 177152020) has the molecular formula C24H23F3N6O2 and a molecular weight of 484.48 g/mol. Its IUPAC name is 11-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]morpholin-4-yl]-13-(2,4,5-trifluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one.

Molecular Properties

Compound Name11-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]morpholin-4-yl]-13-(2,4,5-trifluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
PubChem CID177152020
Molecular FormulaC24H23F3N6O2
Molecular Weight484.48 g/mol
Exact Mass484.18
IUPAC Name11-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]morpholin-4-yl]-13-(2,4,5-trifluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
SMILESC/N=C/C(=C\N)C1CN(c2cc3c(=O)n4c(nc3c(-c3cc(F)c(F)cc3F)n2)CCC4)CCO1
InChIInChI=1S/C24H23F3N6O2/c1-29-11-13(10-28)19-12-32(5-6-35-19)21-8-15-23(30-20-3-2-4-33(20)24(15)34)22(31-21)14-7-17(26)18(27)9-16(14)25/h7-11,19H,2-6,12,28H2,1H3/b13-10+,29-11+
InChIKeyMLIOKACVDYEEBC-VZVNWCBKSA-N
XLogP2.57
TPSA98.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

11-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-6-methylmorpholin-4-yl]-13-(4-chloro-2-fluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177151779
13-(2-fluoro-4-methylphenyl)-11-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177152250
13-(4-chloro-2-fluorophenyl)-11-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177151970
11-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-6-methyloxan-4-yl]-13-(4-chloro-2-fluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177152061
7-(4-chloro-2-fluorophenyl)-5-morpholin-4-yl-1,6,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9-tetraen-2-one;(Z)-3-cyclopropyliminoprop-1-en-1-amine
CID 177152157
13-(4-chloro-2-fluorophenyl)-11-morpholin-4-yl-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one;(Z)-3-[3-(methoxymethyl)cyclobutyl]iminoprop-1-en-1-amine
CID 177151831
13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[[1-(methoxymethyl)cyclopropyl]methyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177152308
13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[2-(1,1-dioxothietan-3-yl)ethyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177152057
2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-8-(2,4,5-trifluorophenyl)pyrido[3,4-d]pyrimidin-4-one
CID 174162995
13-(2,4-difluorophenyl)-11-[(3R)-3-[(2-methoxy-4-pyridinyl)oxy]pyrrolidin-1-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177152368
11-[2,2-difluoro-6-(2-methyl-4-pyridinyl)morpholin-4-yl]-13-(2,4-difluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177152292
13-(4-chloro-2-fluorophenyl)-11-morpholin-4-yl-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one;1-(spiro[3.3]heptan-2-ylmethyl)pyrazole
CID 177152134

Frequently Asked Questions

What is the IUPAC name of 11-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]morpholin-4-yl]-13-(2,4,5-trifluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?
The IUPAC name of 11-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]morpholin-4-yl]-13-(2,4,5-trifluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one (CID 177152020) is 11-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]morpholin-4-yl]-13-(2,4,5-trifluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one.
What is the SMILES notation for 11-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]morpholin-4-yl]-13-(2,4,5-trifluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?
The canonical SMILES for 11-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]morpholin-4-yl]-13-(2,4,5-trifluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one is C/N=C/C(=C\N)C1CN(c2cc3c(=O)n4c(nc3c(-c3cc(F)c(F)cc3F)n2)CCC4)CCO1.
What is the InChIKey of 11-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]morpholin-4-yl]-13-(2,4,5-trifluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?
The InChIKey is MLIOKACVDYEEBC-VZVNWCBKSA-N. The full InChI is InChI=1S/C24H23F3N6O2/c1-29-11-13(10-28)19-12-32(5-6-35-19)21-8-15-23(30-20-3-2-4-33(20)24(15)34)22(31-21)14-7-17(26)18(27)9-16(14)25/h7-11,19H,2-6,12,28H2,1H3/b13-10+,29-11+.
What are the key properties of 11-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]morpholin-4-yl]-13-(2,4,5-trifluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?
11-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]morpholin-4-yl]-13-(2,4,5-trifluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one has a molecular weight of 484.48 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]morpholin-4-yl]-13-(2,4,5-trifluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one is sourced from PubChem (CID 177152020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).