4-amino-18,20-dimethyl-12-oxa-7-thia-3,5,10,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione

C18H21N5O3S — CID 57390170

IUPAC4-amino-18,20-dimethyl-12-oxa-7-thia-3,5,10,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione
SMILESCc1cc(C)c2cc1C(=O)NCCOC(=O)NCCSc1cc-2nc(N)n1
InChIInChI=1S/C18H21N5O3S/c1-10-7-11(2)13-8-12(10)14-9-15(23-17(19)22-14)27-6-4-21-18(25)26-5-3-20-16(13)24/h7-9H,3-6H2,1-2H3,(H,20,24)(H,21,25)(H2,19,22,23)
InChIKeyOCXHPRWGVPUSAP-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.90
Rot. Bonds

About 4-amino-18,20-dimethyl-12-oxa-7-thia-3,5,10,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione

4-amino-18,20-dimethyl-12-oxa-7-thia-3,5,10,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione (PubChem CID 57390170) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 4-amino-18,20-dimethyl-12-oxa-7-thia-3,5,10,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione.

Molecular Properties

Compound Name4-amino-18,20-dimethyl-12-oxa-7-thia-3,5,10,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione
PubChem CID57390170
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name4-amino-18,20-dimethyl-12-oxa-7-thia-3,5,10,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione
SMILESCc1cc(C)c2cc1C(=O)NCCOC(=O)NCCSc1cc-2nc(N)n1
InChIInChI=1S/C18H21N5O3S/c1-10-7-11(2)13-8-12(10)14-9-15(23-17(19)22-14)27-6-4-21-18(25)26-5-3-20-16(13)24/h7-9H,3-6H2,1-2H3,(H,20,24)(H,21,25)(H2,19,22,23)
InChIKeyOCXHPRWGVPUSAP-UHFFFAOYSA-N
XLogP1.90
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-18,20-dimethyl-12-oxa-7-thia-3,5,10,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-18,20-dimethyl-12-oxa-7-thia-3,5,10,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione?
The IUPAC name of 4-amino-18,20-dimethyl-12-oxa-7-thia-3,5,10,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione (CID 57390170) is 4-amino-18,20-dimethyl-12-oxa-7-thia-3,5,10,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione.
What is the SMILES notation for 4-amino-18,20-dimethyl-12-oxa-7-thia-3,5,10,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione?
The canonical SMILES for 4-amino-18,20-dimethyl-12-oxa-7-thia-3,5,10,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione is Cc1cc(C)c2cc1C(=O)NCCOC(=O)NCCSc1cc-2nc(N)n1.
What is the InChIKey of 4-amino-18,20-dimethyl-12-oxa-7-thia-3,5,10,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione?
The InChIKey is OCXHPRWGVPUSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-10-7-11(2)13-8-12(10)14-9-15(23-17(19)22-14)27-6-4-21-18(25)26-5-3-20-16(13)24/h7-9H,3-6H2,1-2H3,(H,20,24)(H,21,25)(H2,19,22,23).
What are the key properties of 4-amino-18,20-dimethyl-12-oxa-7-thia-3,5,10,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione?
4-amino-18,20-dimethyl-12-oxa-7-thia-3,5,10,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione has a molecular weight of 387.47 g/mol, XLogP of 1.90, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-18,20-dimethyl-12-oxa-7-thia-3,5,10,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione is sourced from PubChem (CID 57390170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).