4-amino-6-(3,4-difluorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile

C19H13F2N3OS — CID 3154885

IUPAC4-amino-6-(3,4-difluorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
SMILESCc1cc(C)c2c3c(sc2n1)C(c1ccc(F)c(F)c1)C(C#N)=C(N)O3
InChIInChI=1S/C19H13F2N3OS/c1-8-5-9(2)24-19-14(8)16-17(26-19)15(11(7-22)18(23)25-16)10-3-4-12(20)13(21)6-10/h3-6,15H,23H2,1-2H3
InChIKeyKBEUKBDXYWKRQC-UHFFFAOYSA-N
MW369.40 g/mol
LogP4.41
Rot. Bonds1

About 4-amino-6-(3,4-difluorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile

4-amino-6-(3,4-difluorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile (PubChem CID 3154885) has the molecular formula C19H13F2N3OS and a molecular weight of 369.40 g/mol. Its IUPAC name is 4-amino-6-(3,4-difluorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(3,4-difluorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
PubChem CID3154885
Molecular FormulaC19H13F2N3OS
Molecular Weight369.40 g/mol
Exact Mass369.07
IUPAC Name4-amino-6-(3,4-difluorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
SMILESCc1cc(C)c2c3c(sc2n1)C(c1ccc(F)c(F)c1)C(C#N)=C(N)O3
InChIInChI=1S/C19H13F2N3OS/c1-8-5-9(2)24-19-14(8)16-17(26-19)15(11(7-22)18(23)25-16)10-3-4-12(20)13(21)6-10/h3-6,15H,23H2,1-2H3
InChIKeyKBEUKBDXYWKRQC-UHFFFAOYSA-N
XLogP4.41
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_D(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(3,4-difluorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile?
The IUPAC name of 4-amino-6-(3,4-difluorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile (CID 3154885) is 4-amino-6-(3,4-difluorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(3,4-difluorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile?
The canonical SMILES for 4-amino-6-(3,4-difluorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile is Cc1cc(C)c2c3c(sc2n1)C(c1ccc(F)c(F)c1)C(C#N)=C(N)O3.
What is the InChIKey of 4-amino-6-(3,4-difluorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile?
The InChIKey is KBEUKBDXYWKRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3OS/c1-8-5-9(2)24-19-14(8)16-17(26-19)15(11(7-22)18(23)25-16)10-3-4-12(20)13(21)6-10/h3-6,15H,23H2,1-2H3.
What are the key properties of 4-amino-6-(3,4-difluorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile?
4-amino-6-(3,4-difluorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile has a molecular weight of 369.40 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(3,4-difluorophenyl)-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile is sourced from PubChem (CID 3154885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).