N,12-dimethyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

C15H13N5O — CID 11161778

IUPACN,12-dimethyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2oc(-c3ccccc3)nc2c2c1ncn2C
InChIInChI=1S/C15H13N5O/c1-16-13-10-12(20(2)8-17-10)11-15(19-13)21-14(18-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,19)
InChIKeySOFBJAGASYHSSD-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.82
Rot. Bonds2

About N,12-dimethyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

N,12-dimethyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (PubChem CID 11161778) has the molecular formula C15H13N5O and a molecular weight of 279.30 g/mol. Its IUPAC name is N,12-dimethyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.

Molecular Properties

Compound NameN,12-dimethyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
PubChem CID11161778
Molecular FormulaC15H13N5O
Molecular Weight279.30 g/mol
Exact Mass279.11
IUPAC NameN,12-dimethyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2oc(-c3ccccc3)nc2c2c1ncn2C
InChIInChI=1S/C15H13N5O/c1-16-13-10-12(20(2)8-17-10)11-15(19-13)21-14(18-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,19)
InChIKeySOFBJAGASYHSSD-UHFFFAOYSA-N
XLogP2.82
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,12-dimethyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,12-dimethyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The IUPAC name of N,12-dimethyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (CID 11161778) is N,12-dimethyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.
What is the SMILES notation for N,12-dimethyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The canonical SMILES for N,12-dimethyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is CNc1nc2oc(-c3ccccc3)nc2c2c1ncn2C.
What is the InChIKey of N,12-dimethyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The InChIKey is SOFBJAGASYHSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O/c1-16-13-10-12(20(2)8-17-10)11-15(19-13)21-14(18-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,19).
What are the key properties of N,12-dimethyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
N,12-dimethyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine has a molecular weight of 279.30 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,12-dimethyl-4-phenyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is sourced from PubChem (CID 11161778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).