4,4-dimethyl-12-phenyl-5-oxa-8-thia-10,12,14,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one

C18H16N4O2S — CID 1013437

IUPAC4,4-dimethyl-12-phenyl-5-oxa-8-thia-10,12,14,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
SMILESCC1(C)Cc2c(sc3nc4n(-c5ccccc5)cnn4c(=O)c23)CO1
InChIInChI=1S/C18H16N4O2S/c1-18(2)8-12-13(9-24-18)25-15-14(12)16(23)22-17(20-15)21(10-19-22)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyRPNCSQJFNSSJPT-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.95
Rot. Bonds1

About 4,4-dimethyl-12-phenyl-5-oxa-8-thia-10,12,14,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one

4,4-dimethyl-12-phenyl-5-oxa-8-thia-10,12,14,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one (PubChem CID 1013437) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 4,4-dimethyl-12-phenyl-5-oxa-8-thia-10,12,14,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one.

Molecular Properties

Compound Name4,4-dimethyl-12-phenyl-5-oxa-8-thia-10,12,14,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
PubChem CID1013437
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name4,4-dimethyl-12-phenyl-5-oxa-8-thia-10,12,14,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
SMILESCC1(C)Cc2c(sc3nc4n(-c5ccccc5)cnn4c(=O)c23)CO1
InChIInChI=1S/C18H16N4O2S/c1-18(2)8-12-13(9-24-18)25-15-14(12)16(23)22-17(20-15)21(10-19-22)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyRPNCSQJFNSSJPT-UHFFFAOYSA-N
XLogP2.95
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,4-dimethyl-12-phenyl-5-oxa-8-thia-10,12,14,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-12-phenyl-5-oxa-8-thia-10,12,14,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The IUPAC name of 4,4-dimethyl-12-phenyl-5-oxa-8-thia-10,12,14,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one (CID 1013437) is 4,4-dimethyl-12-phenyl-5-oxa-8-thia-10,12,14,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one.
What is the SMILES notation for 4,4-dimethyl-12-phenyl-5-oxa-8-thia-10,12,14,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The canonical SMILES for 4,4-dimethyl-12-phenyl-5-oxa-8-thia-10,12,14,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one is CC1(C)Cc2c(sc3nc4n(-c5ccccc5)cnn4c(=O)c23)CO1.
What is the InChIKey of 4,4-dimethyl-12-phenyl-5-oxa-8-thia-10,12,14,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The InChIKey is RPNCSQJFNSSJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-18(2)8-12-13(9-24-18)25-15-14(12)16(23)22-17(20-15)21(10-19-22)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 4,4-dimethyl-12-phenyl-5-oxa-8-thia-10,12,14,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
4,4-dimethyl-12-phenyl-5-oxa-8-thia-10,12,14,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one has a molecular weight of 352.42 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-12-phenyl-5-oxa-8-thia-10,12,14,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one is sourced from PubChem (CID 1013437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).