16-chloro-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine

C16H14ClN3 — CID 20552898

IUPAC16-chloro-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine
SMILESNC1=NCC2c3ccccc3Cc3cc(Cl)ccc3N12
InChIInChI=1S/C16H14ClN3/c17-12-5-6-14-11(8-12)7-10-3-1-2-4-13(10)15-9-19-16(18)20(14)15/h1-6,8,15H,7,9H2,(H2,18,19)
InChIKeyOHOWXEDRJQSBEY-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.12
Rot. Bonds

About 16-chloro-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine

16-chloro-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine (PubChem CID 20552898) has the molecular formula C16H14ClN3 and a molecular weight of 283.76 g/mol. Its IUPAC name is 16-chloro-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine.

Molecular Properties

Compound Name16-chloro-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine
PubChem CID20552898
Molecular FormulaC16H14ClN3
Molecular Weight283.76 g/mol
Exact Mass283.09
IUPAC Name16-chloro-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine
SMILESNC1=NCC2c3ccccc3Cc3cc(Cl)ccc3N12
InChIInChI=1S/C16H14ClN3/c17-12-5-6-14-11(8-12)7-10-3-1-2-4-13(10)15-9-19-16(18)20(14)15/h1-6,8,15H,7,9H2,(H2,18,19)
InChIKeyOHOWXEDRJQSBEY-UHFFFAOYSA-N
XLogP3.12
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 16-chloro-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine?
The IUPAC name of 16-chloro-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine (CID 20552898) is 16-chloro-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine.
What is the SMILES notation for 16-chloro-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine?
The canonical SMILES for 16-chloro-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine is NC1=NCC2c3ccccc3Cc3cc(Cl)ccc3N12.
What is the InChIKey of 16-chloro-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine?
The InChIKey is OHOWXEDRJQSBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3/c17-12-5-6-14-11(8-12)7-10-3-1-2-4-13(10)15-9-19-16(18)20(14)15/h1-6,8,15H,7,9H2,(H2,18,19).
What are the key properties of 16-chloro-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine?
16-chloro-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine has a molecular weight of 283.76 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7,9,11,15,17-heptaen-3-amine is sourced from PubChem (CID 20552898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).