9-oxa-5-thia-3-azatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-4-amine

C15H12N2OS — CID 82247206

IUPAC9-oxa-5-thia-3-azatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-4-amine
SMILESNc1nc2c(s1)CCOc1c-2ccc2ccccc12
InChIInChI=1S/C15H12N2OS/c16-15-17-13-11-6-5-9-3-1-2-4-10(9)14(11)18-8-7-12(13)19-15/h1-6H,7-8H2,(H2,16,17)
InChIKeyOTXJHFIAWYTMNL-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.48
Rot. Bonds

About 9-oxa-5-thia-3-azatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-4-amine

9-oxa-5-thia-3-azatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-4-amine (PubChem CID 82247206) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 9-oxa-5-thia-3-azatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-4-amine.

Molecular Properties

Compound Name9-oxa-5-thia-3-azatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-4-amine
PubChem CID82247206
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name9-oxa-5-thia-3-azatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-4-amine
SMILESNc1nc2c(s1)CCOc1c-2ccc2ccccc12
InChIInChI=1S/C15H12N2OS/c16-15-17-13-11-6-5-9-3-1-2-4-10(9)14(11)18-8-7-12(13)19-15/h1-6H,7-8H2,(H2,16,17)
InChIKeyOTXJHFIAWYTMNL-UHFFFAOYSA-N
XLogP3.48
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-oxa-5-thia-3-azatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-4-amine?
The IUPAC name of 9-oxa-5-thia-3-azatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-4-amine (CID 82247206) is 9-oxa-5-thia-3-azatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-4-amine.
What is the SMILES notation for 9-oxa-5-thia-3-azatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-4-amine?
The canonical SMILES for 9-oxa-5-thia-3-azatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-4-amine is Nc1nc2c(s1)CCOc1c-2ccc2ccccc12.
What is the InChIKey of 9-oxa-5-thia-3-azatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-4-amine?
The InChIKey is OTXJHFIAWYTMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c16-15-17-13-11-6-5-9-3-1-2-4-10(9)14(11)18-8-7-12(13)19-15/h1-6H,7-8H2,(H2,16,17).
What are the key properties of 9-oxa-5-thia-3-azatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-4-amine?
9-oxa-5-thia-3-azatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-4-amine has a molecular weight of 268.34 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxa-5-thia-3-azatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-4-amine is sourced from PubChem (CID 82247206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).