6-(aminomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride

C19H18ClFN4O5S — CID 162253475

IUPAC6-(aminomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
SMILESCl.NCc1ccc2c(c1F)NC(=O)CO2.O=C(O)c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C10H8N2O3S.C9H9FN2O2.ClH/c13-8-6-4-2-1-3-5(4)16-9(6)12-7(11-8)10(14)15;10-8-5(3-11)1-2-6-9(8)12-7(13)4-14-6;/h1-3H2,(H,14,15)(H,11,12,13);1-2H,3-4,11H2,(H,12,13);1H
InChIKeyIFOXAFNZGUZHCX-UHFFFAOYSA-N
MW468.89 g/mol
LogP2.21
Rot. Bonds2

About 6-(aminomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one;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)-5-fluoro-4H-1,4-benzoxazin-3-one;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 162253475) has the molecular formula C19H18ClFN4O5S and a molecular weight of 468.89 g/mol. Its IUPAC name is 6-(aminomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one;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)-5-fluoro-4H-1,4-benzoxazin-3-one;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
PubChem CID162253475
Molecular FormulaC19H18ClFN4O5S
Molecular Weight468.89 g/mol
Exact Mass468.07
IUPAC Name6-(aminomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
SMILESCl.NCc1ccc2c(c1F)NC(=O)CO2.O=C(O)c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C10H8N2O3S.C9H9FN2O2.ClH/c13-8-6-4-2-1-3-5(4)16-9(6)12-7(11-8)10(14)15;10-8-5(3-11)1-2-6-9(8)12-7(13)4-14-6;/h1-3H2,(H,14,15)(H,11,12,13);1-2H,3-4,11H2,(H,12,13);1H
InChIKeyIFOXAFNZGUZHCX-UHFFFAOYSA-N
XLogP2.21
TPSA147.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-(aminomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one;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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Related Compounds

2-(4-fluorophenyl)ethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 159468407
1-benzothiophen-3-ylmethanamine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 161043875
12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine
CID 160999741
5-(aminomethyl)-1,3-dimethylbenzimidazol-2-one;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 158006230
(2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid
CID 158018333
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
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
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 159035512
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 8025609
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
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
2-(aminomethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;(Z)-but-2-enedioic acid
CID 16640307

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one;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)-5-fluoro-4H-1,4-benzoxazin-3-one;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride (CID 162253475) is 6-(aminomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one;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)-5-fluoro-4H-1,4-benzoxazin-3-one;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)-5-fluoro-4H-1,4-benzoxazin-3-one;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride is Cl.NCc1ccc2c(c1F)NC(=O)CO2.O=C(O)c1nc2sc3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of 6-(aminomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one;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 IFOXAFNZGUZHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S.C9H9FN2O2.ClH/c13-8-6-4-2-1-3-5(4)16-9(6)12-7(11-8)10(14)15;10-8-5(3-11)1-2-6-9(8)12-7(13)4-14-6;/h1-3H2,(H,14,15)(H,11,12,13);1-2H,3-4,11H2,(H,12,13);1H.
What are the key properties of 6-(aminomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one;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)-5-fluoro-4H-1,4-benzoxazin-3-one;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 468.89 g/mol, XLogP of 2.21, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one;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 162253475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).