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

C29H28BrN5O3 — CID 165035583

IUPAC4-[12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-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(CC5CC5)c24)CN(C(=O)c2ccc(Br)c(C)c2)CC3)cc1
InChIInChI=1S/C29H28BrN5O3/c1-17-13-20(7-10-24(17)30)28(37)33-12-11-23-25(16-33)35-27(21(15-32-35)14-18-3-4-18)34(29(23)38)22-8-5-19(6-9-22)26(36)31-2/h5-10,13,15,18H,3-4,11-12,14,16H2,1-2H3,(H,31,36)
InChIKeyFCNDCAHDSLIQNM-UHFFFAOYSA-N
MW574.48 g/mol
LogP4.07
Rot. Bonds5

About 4-[12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-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-methylbenzoyl)-5-(cyclopropylmethyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 165035583) has the molecular formula C29H28BrN5O3 and a molecular weight of 574.48 g/mol. Its IUPAC name is 4-[12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-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-methylbenzoyl)-5-(cyclopropylmethyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
PubChem CID165035583
Molecular FormulaC29H28BrN5O3
Molecular Weight574.48 g/mol
Exact Mass573.14
IUPAC Name4-[12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-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(CC5CC5)c24)CN(C(=O)c2ccc(Br)c(C)c2)CC3)cc1
InChIInChI=1S/C29H28BrN5O3/c1-17-13-20(7-10-24(17)30)28(37)33-12-11-23-25(16-33)35-27(21(15-32-35)14-18-3-4-18)34(29(23)38)22-8-5-19(6-9-22)26(36)31-2/h5-10,13,15,18H,3-4,11-12,14,16H2,1-2H3,(H,31,36)
InChIKeyFCNDCAHDSLIQNM-UHFFFAOYSA-N
XLogP4.07
TPSA88.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-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-methylbenzoyl)-5-(cyclopropylmethyl)-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-methylbenzoyl)-5-(cyclopropylmethyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 165035583) is 4-[12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-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-methylbenzoyl)-5-(cyclopropylmethyl)-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-methylbenzoyl)-5-(cyclopropylmethyl)-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(CC5CC5)c24)CN(C(=O)c2ccc(Br)c(C)c2)CC3)cc1.
What is the InChIKey of 4-[12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-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 FCNDCAHDSLIQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN5O3/c1-17-13-20(7-10-24(17)30)28(37)33-12-11-23-25(16-33)35-27(21(15-32-35)14-18-3-4-18)34(29(23)38)22-8-5-19(6-9-22)26(36)31-2/h5-10,13,15,18H,3-4,11-12,14,16H2,1-2H3,(H,31,36).
What are the key properties of 4-[12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-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-methylbenzoyl)-5-(cyclopropylmethyl)-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 574.48 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-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 165035583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).