4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

C33H27BrClF2N5O4 — CID 161366659

IUPAC4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CCc5ccc(OC(F)F)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C33H27BrClF2N5O4/c1-38-29(43)20-6-9-23(10-7-20)41-30-22(5-2-19-3-11-24(12-4-19)46-33(36)37)17-39-42(30)28-18-40(15-14-25(28)32(41)45)31(44)21-8-13-26(34)27(35)16-21/h3-4,6-13,16-17,33H,2,5,14-15,18H2,1H3,(H,38,43)
InChIKeyVPXCDDPSDDPGDX-UHFFFAOYSA-N
MW710.96 g/mol
LogP5.85
Rot. Bonds8

About 4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 161366659) has the molecular formula C33H27BrClF2N5O4 and a molecular weight of 710.96 g/mol. Its IUPAC name is 4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
PubChem CID161366659
Molecular FormulaC33H27BrClF2N5O4
Molecular Weight710.96 g/mol
Exact Mass709.09
IUPAC Name4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CCc5ccc(OC(F)F)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C33H27BrClF2N5O4/c1-38-29(43)20-6-9-23(10-7-20)41-30-22(5-2-19-3-11-24(12-4-19)46-33(36)37)17-39-42(30)28-18-40(15-14-25(28)32(41)45)31(44)21-8-13-26(34)27(35)16-21/h3-4,6-13,16-17,33H,2,5,14-15,18H2,1H3,(H,38,43)
InChIKeyVPXCDDPSDDPGDX-UHFFFAOYSA-N
XLogP5.85
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.96
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The IUPAC name of 4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 161366659) is 4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The canonical SMILES for 4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CCc5ccc(OC(F)F)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.
What is the InChIKey of 4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The InChIKey is VPXCDDPSDDPGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BrClF2N5O4/c1-38-29(43)20-6-9-23(10-7-20)41-30-22(5-2-19-3-11-24(12-4-19)46-33(36)37)17-39-42(30)28-18-40(15-14-25(28)32(41)45)31(44)21-8-13-26(34)27(35)16-21/h3-4,6-13,16-17,33H,2,5,14-15,18H2,1H3,(H,38,43).
What are the key properties of 4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide has a molecular weight of 710.96 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(4-bromo-3-chlorobenzoyl)-5-[2-[4-(difluoromethoxy)phenyl]ethyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is sourced from PubChem (CID 161366659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).