6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-4-oxochromene-2-carboxylic acid;hydrochloride

C17H21ClN2O5 — CID 69269151

IUPAC6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-4-oxochromene-2-carboxylic acid;hydrochloride
SMILESCOc1cc(N2CCCN(C)CC2)c2oc(C(=O)O)cc(=O)c2c1.Cl
InChIInChI=1S/C17H20N2O5.ClH/c1-18-4-3-5-19(7-6-18)13-9-11(23-2)8-12-14(20)10-15(17(21)22)24-16(12)13;/h8-10H,3-7H2,1-2H3,(H,21,22);1H
InChIKeyCQZSAKBSNRGFPI-UHFFFAOYSA-N
MW368.82 g/mol
LogP2.06
Rot. Bonds3

About 6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-4-oxochromene-2-carboxylic acid;hydrochloride

6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-4-oxochromene-2-carboxylic acid;hydrochloride (PubChem CID 69269151) has the molecular formula C17H21ClN2O5 and a molecular weight of 368.82 g/mol. Its IUPAC name is 6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-4-oxochromene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-4-oxochromene-2-carboxylic acid;hydrochloride
PubChem CID69269151
Molecular FormulaC17H21ClN2O5
Molecular Weight368.82 g/mol
Exact Mass368.11
IUPAC Name6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-4-oxochromene-2-carboxylic acid;hydrochloride
SMILESCOc1cc(N2CCCN(C)CC2)c2oc(C(=O)O)cc(=O)c2c1.Cl
InChIInChI=1S/C17H20N2O5.ClH/c1-18-4-3-5-19(7-6-18)13-9-11(23-2)8-12-14(20)10-15(17(21)22)24-16(12)13;/h8-10H,3-7H2,1-2H3,(H,21,22);1H
InChIKeyCQZSAKBSNRGFPI-UHFFFAOYSA-N
XLogP2.06
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-4-oxochromene-2-carboxylic acid;hydrochloride?
The IUPAC name of 6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-4-oxochromene-2-carboxylic acid;hydrochloride (CID 69269151) is 6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-4-oxochromene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-4-oxochromene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-4-oxochromene-2-carboxylic acid;hydrochloride is COc1cc(N2CCCN(C)CC2)c2oc(C(=O)O)cc(=O)c2c1.Cl.
What is the InChIKey of 6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-4-oxochromene-2-carboxylic acid;hydrochloride?
The InChIKey is CQZSAKBSNRGFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5.ClH/c1-18-4-3-5-19(7-6-18)13-9-11(23-2)8-12-14(20)10-15(17(21)22)24-16(12)13;/h8-10H,3-7H2,1-2H3,(H,21,22);1H.
What are the key properties of 6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-4-oxochromene-2-carboxylic acid;hydrochloride?
6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-4-oxochromene-2-carboxylic acid;hydrochloride has a molecular weight of 368.82 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-4-oxochromene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 69269151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).