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

C33H36F3N7O3 — CID 15950600

IUPAC3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(OC)cc(N4Cc5cnc6[nH]ccc6c5N(CC)C4=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H36F3N7O3/c1-4-40-10-12-41(13-11-40)19-21-6-7-24(16-28(21)33(34,35)36)39-31(44)22-14-25(17-26(15-22)46-3)43-20-23-18-38-30-27(8-9-37-30)29(23)42(5-2)32(43)45/h6-9,14-18H,4-5,10-13,19-20H2,1-3H3,(H,37,38)(H,39,44)
InChIKeyLAZBPJVZNPDZKA-UHFFFAOYSA-N
MW635.69 g/mol
LogP5.95
Rot. Bonds8

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

3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide (PubChem CID 15950600) has the molecular formula C33H36F3N7O3 and a molecular weight of 635.69 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)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide.

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)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide
PubChem CID15950600
Molecular FormulaC33H36F3N7O3
Molecular Weight635.69 g/mol
Exact Mass635.28
IUPAC Name3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(OC)cc(N4Cc5cnc6[nH]ccc6c5N(CC)C4=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H36F3N7O3/c1-4-40-10-12-41(13-11-40)19-21-6-7-24(16-28(21)33(34,35)36)39-31(44)22-14-25(17-26(15-22)46-3)43-20-23-18-38-30-27(8-9-37-30)29(23)42(5-2)32(43)45/h6-9,14-18H,4-5,10-13,19-20H2,1-3H3,(H,37,38)(H,39,44)
InChIKeyLAZBPJVZNPDZKA-UHFFFAOYSA-N
XLogP5.95
TPSA97.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.69
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide?
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)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide (CID 15950600) is 3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide.
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)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide?
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)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(OC)cc(N4Cc5cnc6[nH]ccc6c5N(CC)C4=O)c3)cc2C(F)(F)F)CC1.
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)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide?
The InChIKey is LAZBPJVZNPDZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N7O3/c1-4-40-10-12-41(13-11-40)19-21-6-7-24(16-28(21)33(34,35)36)39-31(44)22-14-25(17-26(15-22)46-3)43-20-23-18-38-30-27(8-9-37-30)29(23)42(5-2)32(43)45/h6-9,14-18H,4-5,10-13,19-20H2,1-3H3,(H,37,38)(H,39,44).
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)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide?
3-(13-ethyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide has a molecular weight of 635.69 g/mol, XLogP of 5.95, 8 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)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-methoxybenzamide is sourced from PubChem (CID 15950600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).