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

C15H14ClN5O2 — CID 86678114

IUPAC8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene
SMILESCOc1ccc(-c2nnc3c4c(c(Cl)nn23)N(C)CCO4)cc1
InChIInChI=1S/C15H14ClN5O2/c1-20-7-8-23-12-11(20)13(16)19-21-14(17-18-15(12)21)9-3-5-10(22-2)6-4-9/h3-6H,7-8H2,1-2H3
InChIKeyWEGGHDOWOHZLIU-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.28
Rot. Bonds2

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

8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene (PubChem CID 86678114) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene.

Molecular Properties

Compound Name8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene
PubChem CID86678114
Molecular FormulaC15H14ClN5O2
Molecular Weight331.76 g/mol
Exact Mass331.08
IUPAC Name8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene
SMILESCOc1ccc(-c2nnc3c4c(c(Cl)nn23)N(C)CCO4)cc1
InChIInChI=1S/C15H14ClN5O2/c1-20-7-8-23-12-11(20)13(16)19-21-14(17-18-15(12)21)9-3-5-10(22-2)6-4-9/h3-6H,7-8H2,1-2H3
InChIKeyWEGGHDOWOHZLIU-UHFFFAOYSA-N
XLogP2.28
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?
The IUPAC name of 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene (CID 86678114) is 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene.
What is the SMILES notation for 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?
The canonical SMILES for 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene is COc1ccc(-c2nnc3c4c(c(Cl)nn23)N(C)CCO4)cc1.
What is the InChIKey of 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?
The InChIKey is WEGGHDOWOHZLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2/c1-20-7-8-23-12-11(20)13(16)19-21-14(17-18-15(12)21)9-3-5-10(22-2)6-4-9/h3-6H,7-8H2,1-2H3.
What are the key properties of 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?
8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene has a molecular weight of 331.76 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-(4-methoxyphenyl)-10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene is sourced from PubChem (CID 86678114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).