4-[(3-chloro-6-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)methyl]phenol

C18H13ClN6O — CID 135537650

IUPAC4-[(3-chloro-6-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)methyl]phenol
SMILESCc1ccc(Cl)c2c1[nH]c1nc3nnc(Cc4ccc(O)cc4)n3nc12
InChIInChI=1S/C18H13ClN6O/c1-9-2-7-12(19)14-15(9)20-17-16(14)24-25-13(22-23-18(25)21-17)8-10-3-5-11(26)6-4-10/h2-7,26H,8H2,1H3,(H,20,21,23)
InChIKeySWKSTNAZNYFVLT-UHFFFAOYSA-N
MW364.80 g/mol
LogP3.41
Rot. Bonds2

About 4-[(3-chloro-6-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)methyl]phenol

4-[(3-chloro-6-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)methyl]phenol (PubChem CID 135537650) has the molecular formula C18H13ClN6O and a molecular weight of 364.80 g/mol. Its IUPAC name is 4-[(3-chloro-6-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)methyl]phenol.

Molecular Properties

Compound Name4-[(3-chloro-6-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)methyl]phenol
PubChem CID135537650
Molecular FormulaC18H13ClN6O
Molecular Weight364.80 g/mol
Exact Mass364.08
IUPAC Name4-[(3-chloro-6-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)methyl]phenol
SMILESCc1ccc(Cl)c2c1[nH]c1nc3nnc(Cc4ccc(O)cc4)n3nc12
InChIInChI=1S/C18H13ClN6O/c1-9-2-7-12(19)14-15(9)20-17-16(14)24-25-13(22-23-18(25)21-17)8-10-3-5-11(26)6-4-10/h2-7,26H,8H2,1H3,(H,20,21,23)
InChIKeySWKSTNAZNYFVLT-UHFFFAOYSA-N
XLogP3.41
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(3-chloro-6-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-6-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)methyl]phenol?
The IUPAC name of 4-[(3-chloro-6-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)methyl]phenol (CID 135537650) is 4-[(3-chloro-6-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)methyl]phenol.
What is the SMILES notation for 4-[(3-chloro-6-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)methyl]phenol?
The canonical SMILES for 4-[(3-chloro-6-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)methyl]phenol is Cc1ccc(Cl)c2c1[nH]c1nc3nnc(Cc4ccc(O)cc4)n3nc12.
What is the InChIKey of 4-[(3-chloro-6-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)methyl]phenol?
The InChIKey is SWKSTNAZNYFVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6O/c1-9-2-7-12(19)14-15(9)20-17-16(14)24-25-13(22-23-18(25)21-17)8-10-3-5-11(26)6-4-10/h2-7,26H,8H2,1H3,(H,20,21,23).
What are the key properties of 4-[(3-chloro-6-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)methyl]phenol?
4-[(3-chloro-6-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)methyl]phenol has a molecular weight of 364.80 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-6-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)methyl]phenol is sourced from PubChem (CID 135537650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).