3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide

C30H29F3N6O4 — CID 15950887

IUPAC3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1C(=O)N(c2cc(OC)cc(C(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)c2)Cc2cnc3[nH]ccc3c21
InChIInChI=1S/C30H29F3N6O4/c1-3-38-26-19(16-35-27-23(26)6-7-34-27)17-39(29(38)41)21-12-18(13-22(15-21)42-2)28(40)36-20-4-5-25(24(14-20)30(31,32)33)37-8-10-43-11-9-37/h4-7,12-16H,3,8-11,17H2,1-2H3,(H,34,35)(H,36,40)
InChIKeyLIQWYXTZEODIFB-UHFFFAOYSA-N
MW594.59 g/mol
LogP5.65
Rot. Bonds6

About 3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide

3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 15950887) has the molecular formula C30H29F3N6O4 and a molecular weight of 594.59 g/mol. Its IUPAC name is 3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide
PubChem CID15950887
Molecular FormulaC30H29F3N6O4
Molecular Weight594.59 g/mol
Exact Mass594.22
IUPAC Name3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide
SMILESCCN1C(=O)N(c2cc(OC)cc(C(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)c2)Cc2cnc3[nH]ccc3c21
InChIInChI=1S/C30H29F3N6O4/c1-3-38-26-19(16-35-27-23(26)6-7-34-27)17-39(29(38)41)21-12-18(13-22(15-21)42-2)28(40)36-20-4-5-25(24(14-20)30(31,32)33)37-8-10-43-11-9-37/h4-7,12-16H,3,8-11,17H2,1-2H3,(H,34,35)(H,36,40)
InChIKeyLIQWYXTZEODIFB-UHFFFAOYSA-N
XLogP5.65
TPSA103.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.59
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

N-cyclopropyl-3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxybenzamide
CID 15950670
11-(3,5-dimethoxyphenyl)-13-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 15950528
N-[3-[1-ethyl-7-(N-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 91521239
N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-morpholin-4-ylpyridine-3-carboxamide
CID 167880419
N-[4-(6,7-dimethoxy-2-methylquinolin-3-yl)oxyphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
CID 155809874
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]benzamide
CID 177372784
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylbenzamide
CID 67348071
N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 11284323
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylbenzamide
CID 118879914
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide
CID 15951082
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylbenzamide
CID 134359922
N-(3-amino-4-morpholin-4-ylphenyl)-3-methoxybenzamide
CID 28688979

Frequently Asked Questions

What is the IUPAC name of 3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide (CID 15950887) is 3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide is CCN1C(=O)N(c2cc(OC)cc(C(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)c2)Cc2cnc3[nH]ccc3c21.
What is the InChIKey of 3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LIQWYXTZEODIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O4/c1-3-38-26-19(16-35-27-23(26)6-7-34-27)17-39(29(38)41)21-12-18(13-22(15-21)42-2)28(40)36-20-4-5-25(24(14-20)30(31,32)33)37-8-10-43-11-9-37/h4-7,12-16H,3,8-11,17H2,1-2H3,(H,34,35)(H,36,40).
What are the key properties of 3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide?
3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 594.59 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-5-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 15950887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).