9-(4-chlorophenyl)-3,12-dimethyl-5-oxa-4,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene

C16H13ClN4O — CID 57405437

IUPAC9-(4-chlorophenyl)-3,12-dimethyl-5-oxa-4,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene
SMILESCc1noc2c1-c1cn(C)nc1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C16H13ClN4O/c1-9-14-12-8-21(2)19-16(12)15(18-7-13(14)22-20-9)10-3-5-11(17)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyGNMFQDGFANANLR-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.39
Rot. Bonds1

About 9-(4-chlorophenyl)-3,12-dimethyl-5-oxa-4,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene

9-(4-chlorophenyl)-3,12-dimethyl-5-oxa-4,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene (PubChem CID 57405437) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-3,12-dimethyl-5-oxa-4,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene.

Molecular Properties

Compound Name9-(4-chlorophenyl)-3,12-dimethyl-5-oxa-4,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene
PubChem CID57405437
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name9-(4-chlorophenyl)-3,12-dimethyl-5-oxa-4,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene
SMILESCc1noc2c1-c1cn(C)nc1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C16H13ClN4O/c1-9-14-12-8-21(2)19-16(12)15(18-7-13(14)22-20-9)10-3-5-11(17)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyGNMFQDGFANANLR-UHFFFAOYSA-N
XLogP3.39
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-(4-chlorophenyl)-3,12-dimethyl-5-oxa-4,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-3,12-dimethyl-5-oxa-4,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene?
The IUPAC name of 9-(4-chlorophenyl)-3,12-dimethyl-5-oxa-4,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene (CID 57405437) is 9-(4-chlorophenyl)-3,12-dimethyl-5-oxa-4,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene.
What is the SMILES notation for 9-(4-chlorophenyl)-3,12-dimethyl-5-oxa-4,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene?
The canonical SMILES for 9-(4-chlorophenyl)-3,12-dimethyl-5-oxa-4,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene is Cc1noc2c1-c1cn(C)nc1C(c1ccc(Cl)cc1)=NC2.
What is the InChIKey of 9-(4-chlorophenyl)-3,12-dimethyl-5-oxa-4,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene?
The InChIKey is GNMFQDGFANANLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O/c1-9-14-12-8-21(2)19-16(12)15(18-7-13(14)22-20-9)10-3-5-11(17)6-4-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 9-(4-chlorophenyl)-3,12-dimethyl-5-oxa-4,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene?
9-(4-chlorophenyl)-3,12-dimethyl-5-oxa-4,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene has a molecular weight of 312.76 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-3,12-dimethyl-5-oxa-4,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,8,10-pentaene is sourced from PubChem (CID 57405437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).