7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride

C18H16Cl2N4O5 — CID 159725351

IUPAC7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride
SMILESCl.NCc1ccc2c(c1)OCC(=O)N2.O=C(O)c1nc2ccc(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C9H5ClN2O3.C9H10N2O2.ClH/c10-4-1-2-6-5(3-4)8(13)12-7(11-6)9(14)15;10-4-6-1-2-7-8(3-6)13-5-9(12)11-7;/h1-3H,(H,14,15)(H,11,12,13);1-3H,4-5,10H2,(H,11,12);1H
InChIKeyPKRNCAKVLRNMEN-UHFFFAOYSA-N
MW439.26 g/mol
LogP2.17
Rot. Bonds2

About 7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride

7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride (PubChem CID 159725351) has the molecular formula C18H16Cl2N4O5 and a molecular weight of 439.26 g/mol. Its IUPAC name is 7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride
PubChem CID159725351
Molecular FormulaC18H16Cl2N4O5
Molecular Weight439.26 g/mol
Exact Mass438.05
IUPAC Name7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride
SMILESCl.NCc1ccc2c(c1)OCC(=O)N2.O=C(O)c1nc2ccc(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C9H5ClN2O3.C9H10N2O2.ClH/c10-4-1-2-6-5(3-4)8(13)12-7(11-6)9(14)15;10-4-6-1-2-7-8(3-6)13-5-9(12)11-7;/h1-3H,(H,14,15)(H,11,12,13);1-3H,4-5,10H2,(H,11,12);1H
InChIKeyPKRNCAKVLRNMEN-UHFFFAOYSA-N
XLogP2.17
TPSA147.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidine-6-carboxylate;hydrochloride
CID 161203534
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;6-chloro-4H-1,4-benzoxazin-3-one;3-oxo-4H-1,4-benzoxazine-6-carbonitrile;hydrochloride
CID 157264408
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 7-nitro-4-oxo-3H-quinazoline-2-carboxylate;hydrochloride
CID 158262631
ethane;6-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-quinazoline-2-carboxamide
CID 143679618
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
6-cyano-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-quinazoline-2-carboxamide;4-oxo-2-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-quinazoline-2,6-dicarboxamide
CID 159841904
7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one
CID 116994731
(2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid
CID 22800839
7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 3087782
2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde
CID 130015202
5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride
CID 162254132

Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride?
The IUPAC name of 7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride (CID 159725351) is 7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride?
The canonical SMILES for 7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride is Cl.NCc1ccc2c(c1)OCC(=O)N2.O=C(O)c1nc2ccc(Cl)cc2c(=O)[nH]1.
What is the InChIKey of 7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride?
The InChIKey is PKRNCAKVLRNMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O3.C9H10N2O2.ClH/c10-4-1-2-6-5(3-4)8(13)12-7(11-6)9(14)15;10-4-6-1-2-7-8(3-6)13-5-9(12)11-7;/h1-3H,(H,14,15)(H,11,12,13);1-3H,4-5,10H2,(H,11,12);1H.
What are the key properties of 7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride?
7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride has a molecular weight of 439.26 g/mol, XLogP of 2.17, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 159725351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).