4-[10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]benzene-1,3-diol

C19H13ClN6O2 — CID 3948205

IUPAC4-[10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]benzene-1,3-diol
SMILESCc1ccc(Cl)cc1-n1ncc2c1ncn1c(-c3ccc(O)cc3O)nnc21
InChIInChI=1S/C19H13ClN6O2/c1-10-2-3-11(20)6-15(10)26-17-14(8-22-26)19-24-23-18(25(19)9-21-17)13-5-4-12(27)7-16(13)28/h2-9,27-28H,1H3
InChIKeyLIETVMFBALHDHW-UHFFFAOYSA-N
MW392.81 g/mol
LogP3.50
Rot. Bonds2

About 4-[10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]benzene-1,3-diol

4-[10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]benzene-1,3-diol (PubChem CID 3948205) has the molecular formula C19H13ClN6O2 and a molecular weight of 392.81 g/mol. Its IUPAC name is 4-[10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]benzene-1,3-diol
PubChem CID3948205
Molecular FormulaC19H13ClN6O2
Molecular Weight392.81 g/mol
Exact Mass392.08
IUPAC Name4-[10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]benzene-1,3-diol
SMILESCc1ccc(Cl)cc1-n1ncc2c1ncn1c(-c3ccc(O)cc3O)nnc21
InChIInChI=1S/C19H13ClN6O2/c1-10-2-3-11(20)6-15(10)26-17-14(8-22-26)19-24-23-18(25(19)9-21-17)13-5-4-12(27)7-16(13)28/h2-9,27-28H,1H3
InChIKeyLIETVMFBALHDHW-UHFFFAOYSA-N
XLogP3.50
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]benzene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]benzene-1,3-diol?
The IUPAC name of 4-[10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]benzene-1,3-diol (CID 3948205) is 4-[10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]benzene-1,3-diol?
The canonical SMILES for 4-[10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]benzene-1,3-diol is Cc1ccc(Cl)cc1-n1ncc2c1ncn1c(-c3ccc(O)cc3O)nnc21.
What is the InChIKey of 4-[10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]benzene-1,3-diol?
The InChIKey is LIETVMFBALHDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6O2/c1-10-2-3-11(20)6-15(10)26-17-14(8-22-26)19-24-23-18(25(19)9-21-17)13-5-4-12(27)7-16(13)28/h2-9,27-28H,1H3.
What are the key properties of 4-[10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]benzene-1,3-diol?
4-[10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]benzene-1,3-diol has a molecular weight of 392.81 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(5-chloro-2-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]benzene-1,3-diol is sourced from PubChem (CID 3948205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).