4-amino-5-cyclopropyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C14H17N3O2S — CID 943674

IUPAC4-amino-5-cyclopropyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC1(C)Cc2c(sc3nc(C4CC4)n(N)c(=O)c23)CO1
InChIInChI=1S/C14H17N3O2S/c1-14(2)5-8-9(6-19-14)20-12-10(8)13(18)17(15)11(16-12)7-3-4-7/h7H,3-6,15H2,1-2H3
InChIKeyINFPNRAWDRSRMN-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.90
Rot. Bonds1

About 4-amino-5-cyclopropyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-amino-5-cyclopropyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 943674) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-amino-5-cyclopropyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-amino-5-cyclopropyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID943674
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name4-amino-5-cyclopropyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC1(C)Cc2c(sc3nc(C4CC4)n(N)c(=O)c23)CO1
InChIInChI=1S/C14H17N3O2S/c1-14(2)5-8-9(6-19-14)20-12-10(8)13(18)17(15)11(16-12)7-3-4-7/h7H,3-6,15H2,1-2H3
InChIKeyINFPNRAWDRSRMN-UHFFFAOYSA-N
XLogP1.90
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-amino-5-cyclopropyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyclopropyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-amino-5-cyclopropyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 943674) is 4-amino-5-cyclopropyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-amino-5-cyclopropyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-amino-5-cyclopropyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CC1(C)Cc2c(sc3nc(C4CC4)n(N)c(=O)c23)CO1.
What is the InChIKey of 4-amino-5-cyclopropyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is INFPNRAWDRSRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-14(2)5-8-9(6-19-14)20-12-10(8)13(18)17(15)11(16-12)7-3-4-7/h7H,3-6,15H2,1-2H3.
What are the key properties of 4-amino-5-cyclopropyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-amino-5-cyclopropyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 291.38 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-cyclopropyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 943674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).