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

C28H29ClFN5O2 — CID 177152061

IUPAC11-[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
SMILESCC1CC(c2cc3c(=O)n4c(nc3c(-c3ccc(Cl)cc3F)n2)CCC4)CC(C(/C=N/C2CC2)=C/N)O1
InChIInChI=1S/C28H29ClFN5O2/c1-15-9-16(10-24(37-15)17(13-31)14-32-19-5-6-19)23-12-21-27(34-25-3-2-8-35(25)28(21)36)26(33-23)20-7-4-18(29)11-22(20)30/h4,7,11-16,19,24H,2-3,5-6,8-10,31H2,1H3/b17-13+,32-14+
InChIKeySSGBANHQFGFVHD-FSNWLOOISA-N
MW522.02 g/mol
LogP4.92
Rot. Bonds5

About 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

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 (PubChem CID 177152061) has the molecular formula C28H29ClFN5O2 and a molecular weight of 522.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[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
PubChem CID177152061
Molecular FormulaC28H29ClFN5O2
Molecular Weight522.02 g/mol
Exact Mass521.20
IUPAC Name11-[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
SMILESCC1CC(c2cc3c(=O)n4c(nc3c(-c3ccc(Cl)cc3F)n2)CCC4)CC(C(/C=N/C2CC2)=C/N)O1
InChIInChI=1S/C28H29ClFN5O2/c1-15-9-16(10-24(37-15)17(13-31)14-32-19-5-6-19)23-12-21-27(34-25-3-2-8-35(25)28(21)36)26(33-23)20-7-4-18(29)11-22(20)30/h4,7,11-16,19,24H,2-3,5-6,8-10,31H2,1H3/b17-13+,32-14+
InChIKeySSGBANHQFGFVHD-FSNWLOOISA-N
XLogP4.92
TPSA95.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.02
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-(2,4-difluorophenyl)-11-[(2R)-2-methyl-6-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177151909
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
12-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-10-(4-chloro-2-fluorophenyl)-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177151896
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
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
(E)-3-cyclopropylimino-2-[4-[5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazin-7-yl]oxan-2-yl]prop-1-en-1-amine
CID 166121782
5-[2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine
CID 174076172
13-(4-chloro-2,3-difluorophenyl)-11-[2-(2,2-dimethyloxolan-3-yl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177151824
5-[(2R,6R)-2-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)-6-methylmorpholin-4-yl]-7-(4-chloro-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine
CID 174076176
13-(4-chloro-2-fluorophenyl)-11-[(2R,6S)-2-methyl-6-(2-methyl-4-pyridinyl)morpholin-4-yl]-2,7,10,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one
CID 177152246
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC(c2cc3c(=O)n4c(nc3c(-c3ccc(Cl)cc3F)n2)CCC4)CC(C(/C=N/C2CC2)=C/N)O1.
What is the InChIKey of 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?
The InChIKey is SSGBANHQFGFVHD-FSNWLOOISA-N. The full InChI is InChI=1S/C28H29ClFN5O2/c1-15-9-16(10-24(37-15)17(13-31)14-32-19-5-6-19)23-12-21-27(34-25-3-2-8-35(25)28(21)36)26(33-23)20-7-4-18(29)11-22(20)30/h4,7,11-16,19,24H,2-3,5-6,8-10,31H2,1H3/b17-13+,32-14+.
What are the key properties of 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?
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 has a molecular weight of 522.02 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177152061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).