6-chloro-N-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C21H19ClN2O7 — CID 75796353

IUPAC6-chloro-N-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc2c(c1OC)C(=O)OC2CNC(=O)C1(C)Oc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C21H19ClN2O7/c1-21(20(27)24-12-8-10(22)4-6-13(12)31-21)19(26)23-9-15-11-5-7-14(28-2)17(29-3)16(11)18(25)30-15/h4-8,15H,9H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyNBBKMUSZLLIKSF-UHFFFAOYSA-N
MW446.84 g/mol
LogP2.47
Rot. Bonds5

About 6-chloro-N-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

6-chloro-N-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75796353) has the molecular formula C21H19ClN2O7 and a molecular weight of 446.84 g/mol. Its IUPAC name is 6-chloro-N-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75796353
Molecular FormulaC21H19ClN2O7
Molecular Weight446.84 g/mol
Exact Mass446.09
IUPAC Name6-chloro-N-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc2c(c1OC)C(=O)OC2CNC(=O)C1(C)Oc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C21H19ClN2O7/c1-21(20(27)24-12-8-10(22)4-6-13(12)31-21)19(26)23-9-15-11-5-7-14(28-2)17(29-3)16(11)18(25)30-15/h4-8,15H,9H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyNBBKMUSZLLIKSF-UHFFFAOYSA-N
XLogP2.47
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.84
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(2-hydroxyethyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730099
3-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 19616095
3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2837120
6-chloro-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730123
6-chloro-N-(2,6-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796573
(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
CID 928822
6-chloro-2-methyl-3-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4H-1,4-benzoxazine-2-carboxamide
CID 75796352
6-chloro-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796620
6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796578
2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 41087886
(3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 92907509
6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730173

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-N-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75796353) is 6-chloro-N-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is COc1ccc2c(c1OC)C(=O)OC2CNC(=O)C1(C)Oc2ccc(Cl)cc2NC1=O.
What is the InChIKey of 6-chloro-N-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is NBBKMUSZLLIKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O7/c1-21(20(27)24-12-8-10(22)4-6-13(12)31-21)19(26)23-9-15-11-5-7-14(28-2)17(29-3)16(11)18(25)30-15/h4-8,15H,9H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 6-chloro-N-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
6-chloro-N-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 446.84 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75796353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).