4-chloro-15-phenyl-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene

C19H13ClN4 — CID 139688206

IUPAC4-chloro-15-phenyl-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene
SMILESClc1ccc2c(c1)-c1nn3c(-c4ccccc4)nnc3cc1CC2
InChIInChI=1S/C19H13ClN4/c20-15-9-8-12-6-7-14-10-17-21-22-19(13-4-2-1-3-5-13)24(17)23-18(14)16(12)11-15/h1-5,8-11H,6-7H2
InChIKeyARVLGTUCARVENT-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.21
Rot. Bonds1

About 4-chloro-15-phenyl-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene

4-chloro-15-phenyl-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene (PubChem CID 139688206) has the molecular formula C19H13ClN4 and a molecular weight of 332.79 g/mol. Its IUPAC name is 4-chloro-15-phenyl-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene.

Molecular Properties

Compound Name4-chloro-15-phenyl-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene
PubChem CID139688206
Molecular FormulaC19H13ClN4
Molecular Weight332.79 g/mol
Exact Mass332.08
IUPAC Name4-chloro-15-phenyl-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene
SMILESClc1ccc2c(c1)-c1nn3c(-c4ccccc4)nnc3cc1CC2
InChIInChI=1S/C19H13ClN4/c20-15-9-8-12-6-7-14-10-17-21-22-19(13-4-2-1-3-5-13)24(17)23-18(14)16(12)11-15/h1-5,8-11H,6-7H2
InChIKeyARVLGTUCARVENT-UHFFFAOYSA-N
XLogP4.21
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-chloro-15-phenyl-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-15-phenyl-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene?
The IUPAC name of 4-chloro-15-phenyl-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene (CID 139688206) is 4-chloro-15-phenyl-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene.
What is the SMILES notation for 4-chloro-15-phenyl-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene?
The canonical SMILES for 4-chloro-15-phenyl-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene is Clc1ccc2c(c1)-c1nn3c(-c4ccccc4)nnc3cc1CC2.
What is the InChIKey of 4-chloro-15-phenyl-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene?
The InChIKey is ARVLGTUCARVENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4/c20-15-9-8-12-6-7-14-10-17-21-22-19(13-4-2-1-3-5-13)24(17)23-18(14)16(12)11-15/h1-5,8-11H,6-7H2.
What are the key properties of 4-chloro-15-phenyl-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene?
4-chloro-15-phenyl-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene has a molecular weight of 332.79 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-15-phenyl-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaene is sourced from PubChem (CID 139688206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).