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

C26H21ClN4O5 — CID 24824452

IUPAC7-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCOc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3)c2cc1C(N)=O
InChIInChI=1S/C26H21ClN4O5/c1-34-23-14-20-18(13-19(23)25(28)32)22(8-9-29-20)36-17-6-7-21-24(12-17)35-11-10-31(21)26(33)30-16-4-2-15(27)3-5-16/h2-9,12-14H,10-11H2,1H3,(H2,28,32)(H,30,33)
InChIKeyPKFMTQRFZPFQOL-UHFFFAOYSA-N
MW504.93 g/mol
LogP5.22
Rot. Bonds5

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

7-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 24824452) has the molecular formula C26H21ClN4O5 and a molecular weight of 504.93 g/mol. Its IUPAC name is 7-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name7-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID24824452
Molecular FormulaC26H21ClN4O5
Molecular Weight504.93 g/mol
Exact Mass504.12
IUPAC Name7-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCOc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3)c2cc1C(N)=O
InChIInChI=1S/C26H21ClN4O5/c1-34-23-14-20-18(13-19(23)25(28)32)22(8-9-29-20)36-17-6-7-21-24(12-17)35-11-10-31(21)26(33)30-16-4-2-15(27)3-5-16/h2-9,12-14H,10-11H2,1H3,(H2,28,32)(H,30,33)
InChIKeyPKFMTQRFZPFQOL-UHFFFAOYSA-N
XLogP5.22
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.93
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 7-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 24824452) is 7-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 7-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 7-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide is COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3)c2cc1C(N)=O.
What is the InChIKey of 7-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is PKFMTQRFZPFQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O5/c1-34-23-14-20-18(13-19(23)25(28)32)22(8-9-29-20)36-17-6-7-21-24(12-17)35-11-10-31(21)26(33)30-16-4-2-15(27)3-5-16/h2-9,12-14H,10-11H2,1H3,(H2,28,32)(H,30,33).
What are the key properties of 7-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
7-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 504.93 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 24824452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).