11-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene

C21H17N3O2 — CID 139218601

IUPAC11-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene
SMILESc1cc2c(cc1Cc1nc3ccc4[nH]ncc4c3c3c1CCC3)OCO2
InChIInChI=1S/C21H17N3O2/c1-2-13-14(3-1)21-15-10-22-24-16(15)5-6-17(21)23-18(13)8-12-4-7-19-20(9-12)26-11-25-19/h4-7,9-10H,1-3,8,11H2,(H,22,24)
InChIKeySPOQAPDJAILKEG-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.92
Rot. Bonds2

About 11-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene

11-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene (PubChem CID 139218601) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 11-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene.

Molecular Properties

Compound Name11-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene
PubChem CID139218601
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name11-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene
SMILESc1cc2c(cc1Cc1nc3ccc4[nH]ncc4c3c3c1CCC3)OCO2
InChIInChI=1S/C21H17N3O2/c1-2-13-14(3-1)21-15-10-22-24-16(15)5-6-17(21)23-18(13)8-12-4-7-19-20(9-12)26-11-25-19/h4-7,9-10H,1-3,8,11H2,(H,22,24)
InChIKeySPOQAPDJAILKEG-UHFFFAOYSA-N
XLogP3.92
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene with MolForge

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Related Compounds

CID 139030519
CID 139030519
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,3,4-tetrahydroacridin-9-amine
CID 9555482
N-[(E)-[4-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-[1,3]dioxolo[4,5-g]quinolin-8-amine
CID 24806046
3-butyl-4-(3,4-dimethoxyphenyl)-2H-pyrazolo[4,3-c]pyridine
CID 71448706
9-Nitro-16,18-dioxa-5,6,11-triazapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),2,4,7,9,11,13,15(19)-octaene
CID 118711719
5,7-Dioxa-11,14,15-triazapentacyclo[10.7.0.02,10.04,8.013,17]nonadeca-1(12),2,4(8),9,13(17),15-hexaene
CID 136239467
1,3-Benzodioxole-5-carboxaldehyde, (7-methoxy-4-quinolinyl)hydrazone
CID 45269290
[2-methoxy-5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid
CID 153521574
3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole
CID 22978132
6-(3,4-dimethoxyphenyl)-N-(1H-indazol-4-yl)quinolin-4-amine
CID 86766647
Lomonitinib
CID 171775678
1-(3,4-dimethylphenyl)-3-phenyl-1H-[1,3]dioxolo[4,5-g]pyrazolo[4,3-c]quinoline
CID 15990599

Frequently Asked Questions

What is the IUPAC name of 11-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene?
The IUPAC name of 11-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene (CID 139218601) is 11-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene.
What is the SMILES notation for 11-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene?
The canonical SMILES for 11-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene is c1cc2c(cc1Cc1nc3ccc4[nH]ncc4c3c3c1CCC3)OCO2.
What is the InChIKey of 11-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene?
The InChIKey is SPOQAPDJAILKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-2-13-14(3-1)21-15-10-22-24-16(15)5-6-17(21)23-18(13)8-12-4-7-19-20(9-12)26-11-25-19/h4-7,9-10H,1-3,8,11H2,(H,22,24).
What are the key properties of 11-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene?
11-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene has a molecular weight of 343.39 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,3-benzodioxol-5-ylmethyl)-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene is sourced from PubChem (CID 139218601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).