N-(5-chloro-2-methylphenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C19H16ClN5O — CID 50800850

IUPACN-(5-chloro-2-methylphenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCc1ccc(Cl)cc1Nc1c2c(nc3nc(-c4ccco4)nn13)CCC2
InChIInChI=1S/C19H16ClN5O/c1-11-7-8-12(20)10-15(11)21-18-13-4-2-5-14(13)22-19-23-17(24-25(18)19)16-6-3-9-26-16/h3,6-10,21H,2,4-5H2,1H3
InChIKeyYJIIXWJPENSJFT-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.58
Rot. Bonds3

About N-(5-chloro-2-methylphenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

N-(5-chloro-2-methylphenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 50800850) has the molecular formula C19H16ClN5O and a molecular weight of 365.82 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID50800850
Molecular FormulaC19H16ClN5O
Molecular Weight365.82 g/mol
Exact Mass365.10
IUPAC NameN-(5-chloro-2-methylphenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCc1ccc(Cl)cc1Nc1c2c(nc3nc(-c4ccco4)nn13)CCC2
InChIInChI=1S/C19H16ClN5O/c1-11-7-8-12(20)10-15(11)21-18-13-4-2-5-14(13)22-19-23-17(24-25(18)19)16-6-3-9-26-16/h3,6-10,21H,2,4-5H2,1H3
InChIKeyYJIIXWJPENSJFT-UHFFFAOYSA-N
XLogP4.58
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(5-chloro-2-methylphenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-(5-chloro-2-methylphenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 50800850) is N-(5-chloro-2-methylphenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is Cc1ccc(Cl)cc1Nc1c2c(nc3nc(-c4ccco4)nn13)CCC2.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is YJIIXWJPENSJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O/c1-11-7-8-12(20)10-15(11)21-18-13-4-2-5-14(13)22-19-23-17(24-25(18)19)16-6-3-9-26-16/h3,6-10,21H,2,4-5H2,1H3.
What are the key properties of N-(5-chloro-2-methylphenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-(5-chloro-2-methylphenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 365.82 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 50800850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).