ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate

C22H20N4O6S — CID 59379686

IUPACethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate
SMILESCCOC(=O)C1CCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21
InChIInChI=1S/C22H20N4O6S/c1-2-31-22(30)11-4-6-14-16(11)17-19(28)25-18(26-21(17)33-14)20(29)23-8-10-3-5-13-12(7-10)24-15(27)9-32-13/h3,5,7,11H,2,4,6,8-9H2,1H3,(H,23,29)(H,24,27)(H,25,26,28)
InChIKeyPALGDOYPUMQZEO-UHFFFAOYSA-N
MW468.49 g/mol
LogP1.84
Rot. Bonds5

About ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate

ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate (PubChem CID 59379686) has the molecular formula C22H20N4O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate.

Molecular Properties

Compound Nameethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate
PubChem CID59379686
Molecular FormulaC22H20N4O6S
Molecular Weight468.49 g/mol
Exact Mass468.11
IUPAC Nameethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate
SMILESCCOC(=O)C1CCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21
InChIInChI=1S/C22H20N4O6S/c1-2-31-22(30)11-4-6-14-16(11)17-19(28)25-18(26-21(17)33-14)20(29)23-8-10-3-5-13-12(7-10)24-15(27)9-32-13/h3,5,7,11H,2,4,6,8-9H2,1H3,(H,23,29)(H,24,27)(H,25,26,28)
InChIKeyPALGDOYPUMQZEO-UHFFFAOYSA-N
XLogP1.84
TPSA139.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(aminomethyl)-4H-1,4-benzoxazin-3-one;3-ethoxycarbonyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 158153189
methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride
CID 160807378
methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid
CID 159710545
1,4-dimethyl-4-[[[12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 70300404
6-[2-(dimethylamino)-2-oxoethyl]-5-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298731
6-N-methyl-4-oxo-2-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2,6-dicarboxamide
CID 59379631
4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid
CID 59379349
5-benzyl-6-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 25101195
4-[[[10-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 70302792
6-benzyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298729
4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5-(4-phenylphenyl)-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298722
ethane;6-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-quinazoline-2-carboxamide
CID 143679618

Frequently Asked Questions

What is the IUPAC name of ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate?
The IUPAC name of ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate (CID 59379686) is ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate.
What is the SMILES notation for ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate?
The canonical SMILES for ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate is CCOC(=O)C1CCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21.
What is the InChIKey of ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate?
The InChIKey is PALGDOYPUMQZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6S/c1-2-31-22(30)11-4-6-14-16(11)17-19(28)25-18(26-21(17)33-14)20(29)23-8-10-3-5-13-12(7-10)24-15(27)9-32-13/h3,5,7,11H,2,4,6,8-9H2,1H3,(H,23,29)(H,24,27)(H,25,26,28).
What are the key properties of ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate?
ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate has a molecular weight of 468.49 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate is sourced from PubChem (CID 59379686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).