6-amino-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]quinoline-3-carboxamide;hydrochloride

C22H23ClN4O3 — CID 169001814

IUPAC6-amino-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]quinoline-3-carboxamide;hydrochloride
SMILESCl.Nc1ccc2ncc(C(=O)Nc3ccc(C(=O)N4CCCOCC4)cc3)cc2c1
InChIInChI=1S/C22H22N4O3.ClH/c23-18-4-7-20-16(13-18)12-17(14-24-20)21(27)25-19-5-2-15(3-6-19)22(28)26-8-1-10-29-11-9-26;/h2-7,12-14H,1,8-11,23H2,(H,25,27);1H
InChIKeyFYLPNCURBORYAT-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.35
Rot. Bonds3

About 6-amino-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]quinoline-3-carboxamide;hydrochloride

6-amino-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]quinoline-3-carboxamide;hydrochloride (PubChem CID 169001814) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 6-amino-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]quinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-amino-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]quinoline-3-carboxamide;hydrochloride
PubChem CID169001814
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name6-amino-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]quinoline-3-carboxamide;hydrochloride
SMILESCl.Nc1ccc2ncc(C(=O)Nc3ccc(C(=O)N4CCCOCC4)cc3)cc2c1
InChIInChI=1S/C22H22N4O3.ClH/c23-18-4-7-20-16(13-18)12-17(14-24-20)21(27)25-19-5-2-15(3-6-19)22(28)26-8-1-10-29-11-9-26;/h2-7,12-14H,1,8-11,23H2,(H,25,27);1H
InChIKeyFYLPNCURBORYAT-UHFFFAOYSA-N
XLogP3.35
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-(diethylamino)-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]quinoline-3-carboxamide
CID 169320058
3-amino-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 6939897
4-methylsulfanyl-N-[4-(morpholine-4-carbonyl)phenyl]benzamide
CID 78892234
(6-hydrazinyl-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone
CID 62968732
N-(4-methoxyphenyl)-5-(morpholine-4-carbonyl)pyridine-3-carboxamide
CID 109103828
1-N,4-N-bis[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 17196721
4-amino-N-[6-(morpholine-4-carbonyl)-1,3-benzothiazol-2-yl]benzamide
CID 1160398
(6-fluoro-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone
CID 63979575
4-methoxy-N-[3-(1,4-oxazepane-4-carbonyl)phenyl]quinoline-7-carboxamide;molecular hydrogen
CID 155721911
N-(3,4-diaminophenyl)-6-morpholin-4-ylpyridine-3-carboxamide
CID 86248826
3-amino-N-(6-morpholin-4-yl-3-pyridinyl)benzamide;dihydrochloride
CID 119839707
7-(diethylamino)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]quinoline-3-carboxamide
CID 169320062

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]quinoline-3-carboxamide;hydrochloride?
The IUPAC name of 6-amino-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]quinoline-3-carboxamide;hydrochloride (CID 169001814) is 6-amino-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]quinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for 6-amino-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]quinoline-3-carboxamide;hydrochloride?
The canonical SMILES for 6-amino-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]quinoline-3-carboxamide;hydrochloride is Cl.Nc1ccc2ncc(C(=O)Nc3ccc(C(=O)N4CCCOCC4)cc3)cc2c1.
What is the InChIKey of 6-amino-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]quinoline-3-carboxamide;hydrochloride?
The InChIKey is FYLPNCURBORYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3.ClH/c23-18-4-7-20-16(13-18)12-17(14-24-20)21(27)25-19-5-2-15(3-6-19)22(28)26-8-1-10-29-11-9-26;/h2-7,12-14H,1,8-11,23H2,(H,25,27);1H.
What are the key properties of 6-amino-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]quinoline-3-carboxamide;hydrochloride?
6-amino-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]quinoline-3-carboxamide;hydrochloride has a molecular weight of 426.90 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[4-(1,4-oxazepane-4-carbonyl)phenyl]quinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 169001814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).