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

C18H12N4O3 — CID 141358981

IUPAC12-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
SMILESN#CC1=C(N)Oc2c(ccn3ccnc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H12N4O3/c19-8-12-15(10-1-2-13-14(7-10)24-9-23-13)11-3-5-22-6-4-21-18(22)16(11)25-17(12)20/h1-7,15H,9,20H2
InChIKeyQTGBVSABBKNSRK-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.28
Rot. Bonds1

About 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

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 (PubChem CID 141358981) has the molecular formula C18H12N4O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID141358981
Molecular FormulaC18H12N4O3
Molecular Weight332.32 g/mol
Exact Mass332.09
IUPAC Name12-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
SMILESN#CC1=C(N)Oc2c(ccn3ccnc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H12N4O3/c19-8-12-15(10-1-2-13-14(7-10)24-9-23-13)11-3-5-22-6-4-21-18(22)16(11)25-17(12)20/h1-7,15H,9,20H2
InChIKeyQTGBVSABBKNSRK-UHFFFAOYSA-N
XLogP2.28
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

12-amino-10-thiophen-2-yl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-11-carbonitrile
CID 46205578
(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
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
(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
6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3279852
2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 5296039
(8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 752464
(8S)-6-amino-8-phenyl-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 51973770
(4S)-6-amino-4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 702326
(4S,7S)-2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068093
propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7125406

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC1=C(N)Oc2c(ccn3ccnc23)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 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?
The InChIKey is QTGBVSABBKNSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3/c19-8-12-15(10-1-2-13-14(7-10)24-9-23-13)11-3-5-22-6-4-21-18(22)16(11)25-17(12)20/h1-7,15H,9,20H2.
What are the key properties of 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?
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 has a molecular weight of 332.32 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141358981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).