11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C18H19N3O2S — CID 11681662

IUPAC11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCN(C)c1nc2sc3c(c2c(=O)o1)CCN(Cc1ccccc1)C3
InChIInChI=1S/C18H19N3O2S/c1-20(2)18-19-16-15(17(22)23-18)13-8-9-21(11-14(13)24-16)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChIKeyBXEWHWSBDCZQEV-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.87
Rot. Bonds3

About 11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 11681662) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID11681662
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCN(C)c1nc2sc3c(c2c(=O)o1)CCN(Cc1ccccc1)C3
InChIInChI=1S/C18H19N3O2S/c1-20(2)18-19-16-15(17(22)23-18)13-8-9-21(11-14(13)24-16)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
InChIKeyBXEWHWSBDCZQEV-UHFFFAOYSA-N
XLogP2.87
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

5-(dimethylamino)-11-ethyl-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 11659164
11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 11648613
4,13-dibenzyl-7-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4892469
4-amino-11-benzyl-5-(phenoxymethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2006669
4-amino-11-benzyl-5-[(4-methylphenoxy)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2028429
11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849452
11-benzyl-4-(4-methylphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849450
11-benzyl-3-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-5-amine
CID 23852215
N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-N-formylformamide
CID 139756651
methyl 2-[[11-benzyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
CID 3743209
11-benzyl-5-[[(2-hydroxy-3-methoxypropyl)-(2-methoxyethyl)amino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 46015697
5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 42803178

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 11681662) is 11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CN(C)c1nc2sc3c(c2c(=O)o1)CCN(Cc1ccccc1)C3.
What is the InChIKey of 11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is BXEWHWSBDCZQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-20(2)18-19-16-15(17(22)23-18)13-8-9-21(11-14(13)24-16)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3.
What are the key properties of 11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 341.44 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 11681662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).