N-[12-(3,4-dichlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide

C31H25Cl2N5O4 — CID 155445735

IUPACN-[12-(3,4-dichlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide
SMILESCOc1ccc(-n2c(=O)c3c(n4ncc(NC(=O)Cc5ccccc5)c24)CN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)cc1
InChIInChI=1S/C31H25Cl2N5O4/c1-42-22-10-8-21(9-11-22)37-29-26(35-28(39)15-19-5-3-2-4-6-19)17-34-38(29)27-18-36(14-13-23(27)31(37)41)30(40)20-7-12-24(32)25(33)16-20/h2-12,16-17H,13-15,18H2,1H3,(H,35,39)
InChIKeyHINFKAYBXRZJIY-UHFFFAOYSA-N
MW602.48 g/mol
LogP5.18
Rot. Bonds6

About N-[12-(3,4-dichlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide

N-[12-(3,4-dichlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide (PubChem CID 155445735) has the molecular formula C31H25Cl2N5O4 and a molecular weight of 602.48 g/mol. Its IUPAC name is N-[12-(3,4-dichlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[12-(3,4-dichlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide
PubChem CID155445735
Molecular FormulaC31H25Cl2N5O4
Molecular Weight602.48 g/mol
Exact Mass601.13
IUPAC NameN-[12-(3,4-dichlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide
SMILESCOc1ccc(-n2c(=O)c3c(n4ncc(NC(=O)Cc5ccccc5)c24)CN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)cc1
InChIInChI=1S/C31H25Cl2N5O4/c1-42-22-10-8-21(9-11-22)37-29-26(35-28(39)15-19-5-3-2-4-6-19)17-34-38(29)27-18-36(14-13-23(27)31(37)41)30(40)20-7-12-24(32)25(33)16-20/h2-12,16-17H,13-15,18H2,1H3,(H,35,39)
InChIKeyHINFKAYBXRZJIY-UHFFFAOYSA-N
XLogP5.18
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.48
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[12-(3,4-dichlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[12-(3,4-dichlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide?
The IUPAC name of N-[12-(3,4-dichlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide (CID 155445735) is N-[12-(3,4-dichlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide.
What is the SMILES notation for N-[12-(3,4-dichlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide?
The canonical SMILES for N-[12-(3,4-dichlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide is COc1ccc(-n2c(=O)c3c(n4ncc(NC(=O)Cc5ccccc5)c24)CN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)cc1.
What is the InChIKey of N-[12-(3,4-dichlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide?
The InChIKey is HINFKAYBXRZJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2N5O4/c1-42-22-10-8-21(9-11-22)37-29-26(35-28(39)15-19-5-3-2-4-6-19)17-34-38(29)27-18-36(14-13-23(27)31(37)41)30(40)20-7-12-24(32)25(33)16-20/h2-12,16-17H,13-15,18H2,1H3,(H,35,39).
What are the key properties of N-[12-(3,4-dichlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide?
N-[12-(3,4-dichlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide has a molecular weight of 602.48 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[12-(3,4-dichlorobenzoyl)-7-(4-methoxyphenyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-2-phenylacetamide is sourced from PubChem (CID 155445735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).