2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetic acid

C20H17ClN4O3 — CID 126673030

IUPAC2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetic acid
SMILESCn1ncc2c1C(c1ccc(Cl)cc1)=NC(CC(=O)O)c1cc(=O)n(C)cc1-2
InChIInChI=1S/C20H17ClN4O3/c1-24-10-15-13(7-17(24)26)16(8-18(27)28)23-19(11-3-5-12(21)6-4-11)20-14(15)9-22-25(20)2/h3-7,9-10,16H,8H2,1-2H3,(H,27,28)
InChIKeyVQNDPXDRPWAGOO-UHFFFAOYSA-N
MW396.83 g/mol
LogP2.81
Rot. Bonds3

About 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetic acid

2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetic acid (PubChem CID 126673030) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetic acid
PubChem CID126673030
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetic acid
SMILESCn1ncc2c1C(c1ccc(Cl)cc1)=NC(CC(=O)O)c1cc(=O)n(C)cc1-2
InChIInChI=1S/C20H17ClN4O3/c1-24-10-15-13(7-17(24)26)16(8-18(27)28)23-19(11-3-5-12(21)6-4-11)20-14(15)9-22-25(20)2/h3-7,9-10,16H,8H2,1-2H3,(H,27,28)
InChIKeyVQNDPXDRPWAGOO-UHFFFAOYSA-N
XLogP2.81
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetic acid?
The IUPAC name of 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetic acid (CID 126673030) is 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetic acid.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetic acid?
The canonical SMILES for 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetic acid is Cn1ncc2c1C(c1ccc(Cl)cc1)=NC(CC(=O)O)c1cc(=O)n(C)cc1-2.
What is the InChIKey of 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetic acid?
The InChIKey is VQNDPXDRPWAGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-24-10-15-13(7-17(24)26)16(8-18(27)28)23-19(11-3-5-12(21)6-4-11)20-14(15)9-22-25(20)2/h3-7,9-10,16H,8H2,1-2H3,(H,27,28).
What are the key properties of 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetic acid?
2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetic acid has a molecular weight of 396.83 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetic acid is sourced from PubChem (CID 126673030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).