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

C22H23ClN4O7S — CID 158153189

IUPAC6-(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
SMILESCCOC(=O)C1CCc2sc3nc(C(=O)O)[nH]c(=O)c3c21.Cl.NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H12N2O5S.C9H10N2O2.ClH/c1-2-20-13(19)5-3-4-6-7(5)8-10(16)14-9(12(17)18)15-11(8)21-6;10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;/h5H,2-4H2,1H3,(H,17,18)(H,14,15,16);1-3H,4-5,10H2,(H,11,12);1H
InChIKeyNTBMEXSSJSDXFQ-UHFFFAOYSA-N
MW522.97 g/mol
LogP2.17
Rot. Bonds4

About 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

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 (PubChem CID 158153189) has the molecular formula C22H23ClN4O7S and a molecular weight of 522.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID158153189
Molecular FormulaC22H23ClN4O7S
Molecular Weight522.97 g/mol
Exact Mass522.10
IUPAC Name6-(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
SMILESCCOC(=O)C1CCc2sc3nc(C(=O)O)[nH]c(=O)c3c21.Cl.NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H12N2O5S.C9H10N2O2.ClH/c1-2-20-13(19)5-3-4-6-7(5)8-10(16)14-9(12(17)18)15-11(8)21-6;10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;/h5H,2-4H2,1H3,(H,17,18)(H,14,15,16);1-3H,4-5,10H2,(H,11,12);1H
InChIKeyNTBMEXSSJSDXFQ-UHFFFAOYSA-N
XLogP2.17
TPSA173.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.97
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride
CID 159552735
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
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-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidine-6-carboxylate;hydrochloride
CID 161203534
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
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
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 7-nitro-4-oxo-3H-quinazoline-2-carboxylate;hydrochloride
CID 158262631
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
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;6-ethoxycarbonyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride
CID 158289286
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1CCc2sc3nc(C(=O)O)[nH]c(=O)c3c21.Cl.NCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 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?
The InChIKey is NTBMEXSSJSDXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S.C9H10N2O2.ClH/c1-2-20-13(19)5-3-4-6-7(5)8-10(16)14-9(12(17)18)15-11(8)21-6;10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;/h5H,2-4H2,1H3,(H,17,18)(H,14,15,16);1-3H,4-5,10H2,(H,11,12);1H.
What are the key properties of 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?
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 has a molecular weight of 522.97 g/mol, XLogP of 2.17, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158153189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).