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

C31H25BrClFN6O3 — CID 155445877

IUPAC4-[12-(4-bromo-3-chlorobenzoyl)-5-[(2-fluorophenyl)methylamino]-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(NCc5ccccc5F)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C31H25BrClFN6O3/c1-35-28(41)18-6-9-21(10-7-18)39-29-26(36-15-20-4-2-3-5-25(20)34)16-37-40(29)27-17-38(13-12-22(27)31(39)43)30(42)19-8-11-23(32)24(33)14-19/h2-11,14,16,36H,12-13,15,17H2,1H3,(H,35,41)
InChIKeyNMSXQBFEHZSSHE-UHFFFAOYSA-N
MW663.94 g/mol
LogP5.21
Rot. Bonds6

About 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(2-fluorophenyl)methylamino]-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-fluorophenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 155445877) has the molecular formula C31H25BrClFN6O3 and a molecular weight of 663.94 g/mol. Its IUPAC name is 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(2-fluorophenyl)methylamino]-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-fluorophenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
PubChem CID155445877
Molecular FormulaC31H25BrClFN6O3
Molecular Weight663.94 g/mol
Exact Mass662.08
IUPAC Name4-[12-(4-bromo-3-chlorobenzoyl)-5-[(2-fluorophenyl)methylamino]-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(NCc5ccccc5F)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C31H25BrClFN6O3/c1-35-28(41)18-6-9-21(10-7-18)39-29-26(36-15-20-4-2-3-5-25(20)34)16-37-40(29)27-17-38(13-12-22(27)31(39)43)30(42)19-8-11-23(32)24(33)14-19/h2-11,14,16,36H,12-13,15,17H2,1H3,(H,35,41)
InChIKeyNMSXQBFEHZSSHE-UHFFFAOYSA-N
XLogP5.21
TPSA100.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.94
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(2-fluorophenyl)methylamino]-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-fluorophenyl)methylamino]-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-fluorophenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 155445877) is 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(2-fluorophenyl)methylamino]-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-fluorophenyl)methylamino]-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-fluorophenyl)methylamino]-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(NCc5ccccc5F)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.
What is the InChIKey of 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(2-fluorophenyl)methylamino]-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 NMSXQBFEHZSSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrClFN6O3/c1-35-28(41)18-6-9-21(10-7-18)39-29-26(36-15-20-4-2-3-5-25(20)34)16-37-40(29)27-17-38(13-12-22(27)31(39)43)30(42)19-8-11-23(32)24(33)14-19/h2-11,14,16,36H,12-13,15,17H2,1H3,(H,35,41).
What are the key properties of 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(2-fluorophenyl)methylamino]-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-fluorophenyl)methylamino]-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 663.94 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 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-fluorophenyl)methylamino]-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 155445877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).