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

C26H22ClN3O5 — CID 11363872

IUPACN-(3-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCOc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3cccc(Cl)c3)c2cc1OC
InChIInChI=1S/C26H22ClN3O5/c1-32-24-14-19-20(15-25(24)33-2)28-9-8-22(19)35-18-6-7-21-23(13-18)34-11-10-30(21)26(31)29-17-5-3-4-16(27)12-17/h3-9,12-15H,10-11H2,1-2H3,(H,29,31)
InChIKeyLXBUSRPKZONHPE-UHFFFAOYSA-N
MW491.93 g/mol
LogP6.13
Rot. Bonds5

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

N-(3-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 11363872) has the molecular formula C26H22ClN3O5 and a molecular weight of 491.93 g/mol. Its IUPAC name is N-(3-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID11363872
Molecular FormulaC26H22ClN3O5
Molecular Weight491.93 g/mol
Exact Mass491.12
IUPAC NameN-(3-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCOc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3cccc(Cl)c3)c2cc1OC
InChIInChI=1S/C26H22ClN3O5/c1-32-24-14-19-20(15-25(24)33-2)28-9-8-22(19)35-18-6-7-21-23(13-18)34-11-10-30(21)26(31)29-17-5-3-4-16(27)12-17/h3-9,12-15H,10-11H2,1-2H3,(H,29,31)
InChIKeyLXBUSRPKZONHPE-UHFFFAOYSA-N
XLogP6.13
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.93
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 11363872) is N-(3-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide is COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3cccc(Cl)c3)c2cc1OC.
What is the InChIKey of N-(3-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is LXBUSRPKZONHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O5/c1-32-24-14-19-20(15-25(24)33-2)28-9-8-22(19)35-18-6-7-21-23(13-18)34-11-10-30(21)26(31)29-17-5-3-4-16(27)12-17/h3-9,12-15H,10-11H2,1-2H3,(H,29,31).
What are the key properties of N-(3-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
N-(3-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 491.93 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 11363872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).