4-(6,7-dimethoxyquinolin-4-yl)-1,4-diazepane-1-carboxamide

C17H22N4O3 — CID 167970486

IUPAC4-(6,7-dimethoxyquinolin-4-yl)-1,4-diazepane-1-carboxamide
SMILESCOc1cc2nccc(N3CCCN(C(N)=O)CC3)c2cc1OC
InChIInChI=1S/C17H22N4O3/c1-23-15-10-12-13(11-16(15)24-2)19-5-4-14(12)20-6-3-7-21(9-8-20)17(18)22/h4-5,10-11H,3,6-9H2,1-2H3,(H2,18,22)
InChIKeyBAQQNAVYKFJLMJ-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.84
Rot. Bonds3

About 4-(6,7-dimethoxyquinolin-4-yl)-1,4-diazepane-1-carboxamide

4-(6,7-dimethoxyquinolin-4-yl)-1,4-diazepane-1-carboxamide (PubChem CID 167970486) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-(6,7-dimethoxyquinolin-4-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(6,7-dimethoxyquinolin-4-yl)-1,4-diazepane-1-carboxamide
PubChem CID167970486
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name4-(6,7-dimethoxyquinolin-4-yl)-1,4-diazepane-1-carboxamide
SMILESCOc1cc2nccc(N3CCCN(C(N)=O)CC3)c2cc1OC
InChIInChI=1S/C17H22N4O3/c1-23-15-10-12-13(11-16(15)24-2)19-5-4-14(12)20-6-3-7-21(9-8-20)17(18)22/h4-5,10-11H,3,6-9H2,1-2H3,(H2,18,22)
InChIKeyBAQQNAVYKFJLMJ-UHFFFAOYSA-N
XLogP1.84
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxyquinolin-4-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(6,7-dimethoxyquinolin-4-yl)-1,4-diazepane-1-carboxamide (CID 167970486) is 4-(6,7-dimethoxyquinolin-4-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(6,7-dimethoxyquinolin-4-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(6,7-dimethoxyquinolin-4-yl)-1,4-diazepane-1-carboxamide is COc1cc2nccc(N3CCCN(C(N)=O)CC3)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxyquinolin-4-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is BAQQNAVYKFJLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-23-15-10-12-13(11-16(15)24-2)19-5-4-14(12)20-6-3-7-21(9-8-20)17(18)22/h4-5,10-11H,3,6-9H2,1-2H3,(H2,18,22).
What are the key properties of 4-(6,7-dimethoxyquinolin-4-yl)-1,4-diazepane-1-carboxamide?
4-(6,7-dimethoxyquinolin-4-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxyquinolin-4-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 167970486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).