N-benzyl-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C27H25N3O5 — CID 24824188

IUPACN-benzyl-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCOc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)NCc3ccccc3)c2cc1OC
InChIInChI=1S/C27H25N3O5/c1-32-25-15-20-21(16-26(25)33-2)28-11-10-23(20)35-19-8-9-22-24(14-19)34-13-12-30(22)27(31)29-17-18-6-4-3-5-7-18/h3-11,14-16H,12-13,17H2,1-2H3,(H,29,31)
InChIKeyQTVUFFYQYZKGFQ-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.15
Rot. Bonds6

About N-benzyl-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide

N-benzyl-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 24824188) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is N-benzyl-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID24824188
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC NameN-benzyl-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCOc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)NCc3ccccc3)c2cc1OC
InChIInChI=1S/C27H25N3O5/c1-32-25-15-20-21(16-26(25)33-2)28-11-10-23(20)35-19-8-9-22-24(14-19)34-13-12-30(22)27(31)29-17-18-6-4-3-5-7-18/h3-11,14-16H,12-13,17H2,1-2H3,(H,29,31)
InChIKeyQTVUFFYQYZKGFQ-UHFFFAOYSA-N
XLogP5.15
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of N-benzyl-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 24824188) is N-benzyl-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for N-benzyl-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for N-benzyl-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide is COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)NCc3ccccc3)c2cc1OC.
What is the InChIKey of N-benzyl-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is QTVUFFYQYZKGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-32-25-15-20-21(16-26(25)33-2)28-11-10-23(20)35-19-8-9-22-24(14-19)34-13-12-30(22)27(31)29-17-18-6-4-3-5-7-18/h3-11,14-16H,12-13,17H2,1-2H3,(H,29,31).
What are the key properties of N-benzyl-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
N-benzyl-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 24824188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).