(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C19H15ClN2O5S — CID 39968721

IUPAC(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H15ClN2O5S/c20-11-6-9(7-12-16(11)26-5-4-25-12)19(24)27-8-14-21-17(23)15-10-2-1-3-13(10)28-18(15)22-14/h6-7H,1-5,8H2,(H,21,22,23)
InChIKeyOOLDIUUHPPLVPO-UHFFFAOYSA-N
MW418.86 g/mol
LogP3.25
Rot. Bonds3

About (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 39968721) has the molecular formula C19H15ClN2O5S and a molecular weight of 418.86 g/mol. Its IUPAC name is (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID39968721
Molecular FormulaC19H15ClN2O5S
Molecular Weight418.86 g/mol
Exact Mass418.04
IUPAC Name(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H15ClN2O5S/c20-11-6-9(7-12-16(11)26-5-4-25-12)19(24)27-8-14-21-17(23)15-10-2-1-3-13(10)28-18(15)22-14/h6-7H,1-5,8H2,(H,21,22,23)
InChIKeyOOLDIUUHPPLVPO-UHFFFAOYSA-N
XLogP3.25
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 2409356
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2,4,5-trimethoxybenzoate
CID 8025635
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 3-acetamidobenzoate
CID 7506779
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7506980
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate
CID 7534751
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-[(R)-ethylsulfinyl]benzoate
CID 11907662
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-oxo-1H-quinoline-2-carboxylate
CID 7504325
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate
CID 7506757
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl quinoline-2-carboxylate
CID 7534618
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-phenoxyacetate
CID 7506214
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 7506568
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7506758

Frequently Asked Questions

What is the IUPAC name of (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 39968721) is (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is OOLDIUUHPPLVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O5S/c20-11-6-9(7-12-16(11)26-5-4-25-12)19(24)27-8-14-21-17(23)15-10-2-1-3-13(10)28-18(15)22-14/h6-7H,1-5,8H2,(H,21,22,23).
What are the key properties of (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 418.86 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 39968721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).