8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid

C17H15ClN4O4 — CID 146484539

IUPAC8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid
SMILESCOc1ccc(CN2CCOc3c(Cl)nc4c(C(=O)O)cnn4c32)cc1
InChIInChI=1S/C17H15ClN4O4/c1-25-11-4-2-10(3-5-11)9-21-6-7-26-13-14(18)20-15-12(17(23)24)8-19-22(15)16(13)21/h2-5,8H,6-7,9H2,1H3,(H,23,24)
InChIKeyCBFJAPCLEMDLSK-UHFFFAOYSA-N
MW374.78 g/mol
LogP2.49
Rot. Bonds4

About 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid

8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid (PubChem CID 146484539) has the molecular formula C17H15ClN4O4 and a molecular weight of 374.78 g/mol. Its IUPAC name is 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid
PubChem CID146484539
Molecular FormulaC17H15ClN4O4
Molecular Weight374.78 g/mol
Exact Mass374.08
IUPAC Name8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid
SMILESCOc1ccc(CN2CCOc3c(Cl)nc4c(C(=O)O)cnn4c32)cc1
InChIInChI=1S/C17H15ClN4O4/c1-25-11-4-2-10(3-5-11)9-21-6-7-26-13-14(18)20-15-12(17(23)24)8-19-22(15)16(13)21/h2-5,8H,6-7,9H2,1H3,(H,23,24)
InChIKeyCBFJAPCLEMDLSK-UHFFFAOYSA-N
XLogP2.49
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid?
The IUPAC name of 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid (CID 146484539) is 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid.
What is the SMILES notation for 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid?
The canonical SMILES for 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid is COc1ccc(CN2CCOc3c(Cl)nc4c(C(=O)O)cnn4c32)cc1.
What is the InChIKey of 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid?
The InChIKey is CBFJAPCLEMDLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O4/c1-25-11-4-2-10(3-5-11)9-21-6-7-26-13-14(18)20-15-12(17(23)24)8-19-22(15)16(13)21/h2-5,8H,6-7,9H2,1H3,(H,23,24).
What are the key properties of 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid?
8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid has a molecular weight of 374.78 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-13-[(4-methoxyphenyl)methyl]-10-oxa-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxylic acid is sourced from PubChem (CID 146484539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).