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

C27H30ClFN6O2 — CID 177152157

IUPAC7-(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
SMILESN/C=C\C=N\C1CC1.O=c1c2cc(N3CCOCC3)nc(-c3ccc(Cl)cc3F)c2nc2n1CCCC2
InChIInChI=1S/C21H20ClFN4O2.C6H10N2/c22-13-4-5-14(16(23)11-13)19-20-15(12-18(25-19)26-7-9-29-10-8-26)21(28)27-6-2-1-3-17(27)24-20;7-4-1-5-8-6-2-3-6/h4-5,11-12H,1-3,6-10H2;1,4-6H,2-3,7H2/b;4-1-,8-5+
InChIKeyJHSZFABUHKKPSF-JKWLNEMPSA-N
MW525.03 g/mol
LogP4.12
Rot. Bonds4

About 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

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 (PubChem CID 177152157) has the molecular formula C27H30ClFN6O2 and a molecular weight of 525.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID177152157
Molecular FormulaC27H30ClFN6O2
Molecular Weight525.03 g/mol
Exact Mass524.21
IUPAC Name7-(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
SMILESN/C=C\C=N\C1CC1.O=c1c2cc(N3CCOCC3)nc(-c3ccc(Cl)cc3F)c2nc2n1CCCC2
InChIInChI=1S/C21H20ClFN4O2.C6H10N2/c22-13-4-5-14(16(23)11-13)19-20-15(12-18(25-19)26-7-9-29-10-8-26)21(28)27-6-2-1-3-17(27)24-20;7-4-1-5-8-6-2-3-6/h4-5,11-12H,1-3,6-10H2;1,4-6H,2-3,7H2/b;4-1-,8-5+
InChIKeyJHSZFABUHKKPSF-JKWLNEMPSA-N
XLogP4.12
TPSA98.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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
4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]morpholine;(Z)-3-cyclopropyliminoprop-1-en-1-amine
CID 157044637
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
11-(4-chloro-2-fluorophenyl)-13-morpholin-4-yl-3,9,12-triazatetracyclo[8.4.0.03,8.04,6]tetradeca-1(14),8,10,12-tetraen-2-one
CID 177152329
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
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
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
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-(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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N/C=C\C=N\C1CC1.O=c1c2cc(N3CCOCC3)nc(-c3ccc(Cl)cc3F)c2nc2n1CCCC2.
What is the InChIKey of 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?
The InChIKey is JHSZFABUHKKPSF-JKWLNEMPSA-N. The full InChI is InChI=1S/C21H20ClFN4O2.C6H10N2/c22-13-4-5-14(16(23)11-13)19-20-15(12-18(25-19)26-7-9-29-10-8-26)21(28)27-6-2-1-3-17(27)24-20;7-4-1-5-8-6-2-3-6/h4-5,11-12H,1-3,6-10H2;1,4-6H,2-3,7H2/b;4-1-,8-5+.
What are the key properties of 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?
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 has a molecular weight of 525.03 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177152157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).