4-[(3-chloro-4-methoxy-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-14-yl)methyl]phenol

C18H13ClN6O2 — CID 135440116

IUPAC4-[(3-chloro-4-methoxy-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-14-yl)methyl]phenol
SMILESCOc1ccc2[nH]c3nc4nnc(Cc5ccc(O)cc5)n4nc3c2c1Cl
InChIInChI=1S/C18H13ClN6O2/c1-27-12-7-6-11-14(15(12)19)16-17(20-11)21-18-23-22-13(25(18)24-16)8-9-2-4-10(26)5-3-9/h2-7,26H,8H2,1H3,(H,20,21,23)
InChIKeyVORXSOWGFAUSNE-UHFFFAOYSA-N
MW380.80 g/mol
LogP3.11
Rot. Bonds3

About 4-[(3-chloro-4-methoxy-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-14-yl)methyl]phenol

4-[(3-chloro-4-methoxy-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-14-yl)methyl]phenol (PubChem CID 135440116) has the molecular formula C18H13ClN6O2 and a molecular weight of 380.80 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxy-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-14-yl)methyl]phenol.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxy-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-14-yl)methyl]phenol
PubChem CID135440116
Molecular FormulaC18H13ClN6O2
Molecular Weight380.80 g/mol
Exact Mass380.08
IUPAC Name4-[(3-chloro-4-methoxy-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-14-yl)methyl]phenol
SMILESCOc1ccc2[nH]c3nc4nnc(Cc5ccc(O)cc5)n4nc3c2c1Cl
InChIInChI=1S/C18H13ClN6O2/c1-27-12-7-6-11-14(15(12)19)16-17(20-11)21-18-23-22-13(25(18)24-16)8-9-2-4-10(26)5-3-9/h2-7,26H,8H2,1H3,(H,20,21,23)
InChIKeyVORXSOWGFAUSNE-UHFFFAOYSA-N
XLogP3.11
TPSA101.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3-chloro-4-methoxy-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-14-yl)methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxy-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-14-yl)methyl]phenol?
The IUPAC name of 4-[(3-chloro-4-methoxy-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-14-yl)methyl]phenol (CID 135440116) is 4-[(3-chloro-4-methoxy-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-14-yl)methyl]phenol.
What is the SMILES notation for 4-[(3-chloro-4-methoxy-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-14-yl)methyl]phenol?
The canonical SMILES for 4-[(3-chloro-4-methoxy-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-14-yl)methyl]phenol is COc1ccc2[nH]c3nc4nnc(Cc5ccc(O)cc5)n4nc3c2c1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxy-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-14-yl)methyl]phenol?
The InChIKey is VORXSOWGFAUSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6O2/c1-27-12-7-6-11-14(15(12)19)16-17(20-11)21-18-23-22-13(25(18)24-16)8-9-2-4-10(26)5-3-9/h2-7,26H,8H2,1H3,(H,20,21,23).
What are the key properties of 4-[(3-chloro-4-methoxy-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-14-yl)methyl]phenol?
4-[(3-chloro-4-methoxy-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-14-yl)methyl]phenol has a molecular weight of 380.80 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxy-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-14-yl)methyl]phenol is sourced from PubChem (CID 135440116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).