(6R)-4-amino-6-(4-fluorophenyl)-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

C19H14FN3OS — CID 1003178

IUPAC(6R)-4-amino-6-(4-fluorophenyl)-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@H](c1ccc(F)cc1)C(C#N)=C(N)O3
InChIInChI=1S/C19H14FN3OS/c1-9-7-10(2)23-19-14(9)16-17(25-19)15(13(8-21)18(22)24-16)11-3-5-12(20)6-4-11/h3-7,15H,22H2,1-2H3/t15-/m1/s1
InChIKeyZRSFZJZGZLCNRV-OAHLLOKOSA-N
MW351.41 g/mol
LogP4.27
Rot. Bonds1

About (6R)-4-amino-6-(4-fluorophenyl)-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

(6R)-4-amino-6-(4-fluorophenyl)-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 1003178) has the molecular formula C19H14FN3OS and a molecular weight of 351.41 g/mol. Its IUPAC name is (6R)-4-amino-6-(4-fluorophenyl)-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 Name(6R)-4-amino-6-(4-fluorophenyl)-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 CID1003178
Molecular FormulaC19H14FN3OS
Molecular Weight351.41 g/mol
Exact Mass351.08
IUPAC Name(6R)-4-amino-6-(4-fluorophenyl)-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@H](c1ccc(F)cc1)C(C#N)=C(N)O3
InChIInChI=1S/C19H14FN3OS/c1-9-7-10(2)23-19-14(9)16-17(25-19)15(13(8-21)18(22)24-16)11-3-5-12(20)6-4-11/h3-7,15H,22H2,1-2H3/t15-/m1/s1
InChIKeyZRSFZJZGZLCNRV-OAHLLOKOSA-N
XLogP4.27
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.27
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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Related Compounds

(6R)-4-amino-6-(4-chlorophenyl)-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 1002501
4-amino-6-(4-chlorophenyl)-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 620671
(6R)-4-amino-6-(3-fluorophenyl)-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 1003182
methyl 4-(4-amino-5-cyano-11,13-dimethyl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaen-6-yl)benzoate
CID 5211564
4-amino-11,13-dimethyl-6-pyridin-3-yl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
CID 11838460
4-amino-6-(4-methoxyphenyl)-11-methylsulfanyl-13-naphthalen-2-yl-3-oxa-8-thia-10,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile
CID 25098790
(7R)-5-amino-2-(4-fluorophenyl)-7-phenyl-7H-pyrano[2,3-d][1,3]thiazole-6-carbonitrile
CID 132583077
2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 3153376
(4S)-6-amino-3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1215652
methyl 5-amino-6-cyano-7-(4-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
CID 4908149
2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 815709
(7R)-5-amino-2-(2-methylphenyl)-7-phenyl-7H-pyrano[2,3-d][1,3]thiazole-6-carbonitrile
CID 132583085

Frequently Asked Questions

What is the IUPAC name of (6R)-4-amino-6-(4-fluorophenyl)-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 (6R)-4-amino-6-(4-fluorophenyl)-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 1003178) is (6R)-4-amino-6-(4-fluorophenyl)-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 (6R)-4-amino-6-(4-fluorophenyl)-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 (6R)-4-amino-6-(4-fluorophenyl)-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@H](c1ccc(F)cc1)C(C#N)=C(N)O3.
What is the InChIKey of (6R)-4-amino-6-(4-fluorophenyl)-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 ZRSFZJZGZLCNRV-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H14FN3OS/c1-9-7-10(2)23-19-14(9)16-17(25-19)15(13(8-21)18(22)24-16)11-3-5-12(20)6-4-11/h3-7,15H,22H2,1-2H3/t15-/m1/s1.
What are the key properties of (6R)-4-amino-6-(4-fluorophenyl)-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?
(6R)-4-amino-6-(4-fluorophenyl)-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 351.41 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-amino-6-(4-fluorophenyl)-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 1003178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).