(11S)-13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile

C22H16N2O5 — CID 7734320

IUPAC(11S)-13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile
SMILESCc1oc(C)c2c(=O)ccc3c(c12)OC(N)=C(C#N)[C@H]3c1ccc2c(c1)OCO2
InChIInChI=1S/C22H16N2O5/c1-10-18-15(25)5-4-13-20(12-3-6-16-17(7-12)27-9-26-16)14(8-23)22(24)29-21(13)19(18)11(2)28-10/h3-7,20H,9,24H2,1-2H3/t20-/m0/s1
InChIKeyVRKPQMLVOCGJRP-FQEVSTJZSA-N
MW388.38 g/mol
LogP3.36
Rot. Bonds1

About (11S)-13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile

(11S)-13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile (PubChem CID 7734320) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is (11S)-13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile.

Molecular Properties

Compound Name(11S)-13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile
PubChem CID7734320
Molecular FormulaC22H16N2O5
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Name(11S)-13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile
SMILESCc1oc(C)c2c(=O)ccc3c(c12)OC(N)=C(C#N)[C@H]3c1ccc2c(c1)OCO2
InChIInChI=1S/C22H16N2O5/c1-10-18-15(25)5-4-13-20(12-3-6-16-17(7-12)27-9-26-16)14(8-23)22(24)29-21(13)19(18)11(2)28-10/h3-7,20H,9,24H2,1-2H3/t20-/m0/s1
InChIKeyVRKPQMLVOCGJRP-FQEVSTJZSA-N
XLogP3.36
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11S)-13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile with MolForge

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Related Compounds

13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile
CID 3773085
13-amino-11-(4-ethoxyphenyl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile
CID 3587226
12-amino-10-(1,3-benzodioxol-5-yl)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-11-carbonitrile
CID 141358981
propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7125406
2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 5296039
(4S,7S)-2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068093
(5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 41062553
3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile
CID 4632257
(8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 752464
(8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 7014590
6-amino-8-(4-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2941798
(8R)-6-amino-8-(4-propan-2-ylphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 752469

Frequently Asked Questions

What is the IUPAC name of (11S)-13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile?
The IUPAC name of (11S)-13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile (CID 7734320) is (11S)-13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile.
What is the SMILES notation for (11S)-13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile?
The canonical SMILES for (11S)-13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile is Cc1oc(C)c2c(=O)ccc3c(c12)OC(N)=C(C#N)[C@H]3c1ccc2c(c1)OCO2.
What is the InChIKey of (11S)-13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile?
The InChIKey is VRKPQMLVOCGJRP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H16N2O5/c1-10-18-15(25)5-4-13-20(12-3-6-16-17(7-12)27-9-26-16)14(8-23)22(24)29-21(13)19(18)11(2)28-10/h3-7,20H,9,24H2,1-2H3/t20-/m0/s1.
What are the key properties of (11S)-13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile?
(11S)-13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile has a molecular weight of 388.38 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile is sourced from PubChem (CID 7734320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).