3-chloro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)phenol

C19H11ClN4O — CID 135971388

IUPAC3-chloro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)phenol
SMILESOc1ccc(-c2nc3ccccc3c3[nH]cnc4ncc2c43)c(Cl)c1
InChIInChI=1S/C19H11ClN4O/c20-14-7-10(25)5-6-11(14)17-13-8-21-19-16(13)18(22-9-23-19)12-3-1-2-4-15(12)24-17/h1-9,25H,(H,21,22,23)
InChIKeyNXGKHHZHGCQDFN-UHFFFAOYSA-N
MW346.78 g/mol
LogP4.69
Rot. Bonds1

About 3-chloro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)phenol

3-chloro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)phenol (PubChem CID 135971388) has the molecular formula C19H11ClN4O and a molecular weight of 346.78 g/mol. Its IUPAC name is 3-chloro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)phenol.

Molecular Properties

Compound Name3-chloro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)phenol
PubChem CID135971388
Molecular FormulaC19H11ClN4O
Molecular Weight346.78 g/mol
Exact Mass346.06
IUPAC Name3-chloro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)phenol
SMILESOc1ccc(-c2nc3ccccc3c3[nH]cnc4ncc2c43)c(Cl)c1
InChIInChI=1S/C19H11ClN4O/c20-14-7-10(25)5-6-11(14)17-13-8-21-19-16(13)18(22-9-23-19)12-3-1-2-4-15(12)24-17/h1-9,25H,(H,21,22,23)
InChIKeyNXGKHHZHGCQDFN-UHFFFAOYSA-N
XLogP4.69
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.78
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)phenol?
The IUPAC name of 3-chloro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)phenol (CID 135971388) is 3-chloro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)phenol.
What is the SMILES notation for 3-chloro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)phenol?
The canonical SMILES for 3-chloro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)phenol is Oc1ccc(-c2nc3ccccc3c3[nH]cnc4ncc2c43)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)phenol?
The InChIKey is NXGKHHZHGCQDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClN4O/c20-14-7-10(25)5-6-11(14)17-13-8-21-19-16(13)18(22-9-23-19)12-3-1-2-4-15(12)24-17/h1-9,25H,(H,21,22,23).
What are the key properties of 3-chloro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)phenol?
3-chloro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)phenol has a molecular weight of 346.78 g/mol, XLogP of 4.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,14-octaen-9-yl)phenol is sourced from PubChem (CID 135971388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).