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

C17H16ClN3O2S — CID 1361768

IUPAC4-amino-5-(2-chlorophenyl)-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(-c4ccccc4Cl)n(N)c(=O)c23)CO1
InChIInChI=1S/C17H16ClN3O2S/c1-17(2)7-10-12(8-23-17)24-15-13(10)16(22)21(19)14(20-15)9-5-3-4-6-11(9)18/h3-6H,7-8,19H2,1-2H3
InChIKeyKBADMZNCDKNZRO-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.34
Rot. Bonds1

About 4-amino-5-(2-chlorophenyl)-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-(2-chlorophenyl)-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 1361768) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is 4-amino-5-(2-chlorophenyl)-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-(2-chlorophenyl)-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 CID1361768
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name4-amino-5-(2-chlorophenyl)-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(-c4ccccc4Cl)n(N)c(=O)c23)CO1
InChIInChI=1S/C17H16ClN3O2S/c1-17(2)7-10-12(8-23-17)24-15-13(10)16(22)21(19)14(20-15)9-5-3-4-6-11(9)18/h3-6H,7-8,19H2,1-2H3
InChIKeyKBADMZNCDKNZRO-UHFFFAOYSA-N
XLogP3.34
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-amino-5-(2-chlorophenyl)-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-(2-chlorophenyl)-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-(2-chlorophenyl)-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 1361768) is 4-amino-5-(2-chlorophenyl)-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-(2-chlorophenyl)-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-(2-chlorophenyl)-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(-c4ccccc4Cl)n(N)c(=O)c23)CO1.
What is the InChIKey of 4-amino-5-(2-chlorophenyl)-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 KBADMZNCDKNZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-17(2)7-10-12(8-23-17)24-15-13(10)16(22)21(19)14(20-15)9-5-3-4-6-11(9)18/h3-6H,7-8,19H2,1-2H3.
What are the key properties of 4-amino-5-(2-chlorophenyl)-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-(2-chlorophenyl)-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 361.85 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-chlorophenyl)-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 1361768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).