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

C26H22ClN3O5 — CID 24824318

IUPACN-(2-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCOc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccccc3Cl)c2cc1OC
InChIInChI=1S/C26H22ClN3O5/c1-32-24-14-17-20(15-25(24)33-2)28-10-9-22(17)35-16-7-8-21-23(13-16)34-12-11-30(21)26(31)29-19-6-4-3-5-18(19)27/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)
InChIKeyZDNWBLXKFNBSDR-UHFFFAOYSA-N
MW491.93 g/mol
LogP6.13
Rot. Bonds5

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

N-(2-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 24824318) has the molecular formula C26H22ClN3O5 and a molecular weight of 491.93 g/mol. Its IUPAC name is N-(2-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID24824318
Molecular FormulaC26H22ClN3O5
Molecular Weight491.93 g/mol
Exact Mass491.12
IUPAC NameN-(2-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCOc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccccc3Cl)c2cc1OC
InChIInChI=1S/C26H22ClN3O5/c1-32-24-14-17-20(15-25(24)33-2)28-10-9-22(17)35-16-7-8-21-23(13-16)34-12-11-30(21)26(31)29-19-6-4-3-5-18(19)27/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)
InChIKeyZDNWBLXKFNBSDR-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-(2-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 24824318) is N-(2-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide is COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccccc3Cl)c2cc1OC.
What is the InChIKey of N-(2-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is ZDNWBLXKFNBSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O5/c1-32-24-14-17-20(15-25(24)33-2)28-10-9-22(17)35-16-7-8-21-23(13-16)34-12-11-30(21)26(31)29-19-6-4-3-5-18(19)27/h3-10,13-15H,11-12H2,1-2H3,(H,29,31).
What are the key properties of N-(2-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
N-(2-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-(2-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 24824318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).