N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C18H15ClN2O5 — CID 51117220

IUPACN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)oc2c1C(=O)CCC2
InChIInChI=1S/C18H15ClN2O5/c1-8-16-12(22)3-2-4-13(16)26-17(8)18(24)21-10-6-14-11(5-9(10)19)20-15(23)7-25-14/h5-6H,2-4,7H2,1H3,(H,20,23)(H,21,24)
InChIKeyXBNFVJRIQHZOPM-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.34
Rot. Bonds2

About N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide

N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 51117220) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID51117220
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC NameN-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)oc2c1C(=O)CCC2
InChIInChI=1S/C18H15ClN2O5/c1-8-16-12(22)3-2-4-13(16)26-17(8)18(24)21-10-6-14-11(5-9(10)19)20-15(23)7-25-14/h5-6H,2-4,7H2,1H3,(H,20,23)(H,21,24)
InChIKeyXBNFVJRIQHZOPM-UHFFFAOYSA-N
XLogP3.34
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(methylamino)acetamide
CID 43705165
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-ethylbutanamide
CID 79813771
2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
CID 107903711
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 43705147
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-methoxyethylamino)acetamide
CID 79272383
3-methyl-4-oxo-N-(1H-pyrazol-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 60506878
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide
CID 43705148
(E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid
CID 60941243
(2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-2-carboxamide
CID 61179096
(2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride
CID 119288721
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylpiperidine-3-carboxamide
CID 119944512
2-(aminomethyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)pentanamide
CID 65224903

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 51117220) is N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)oc2c1C(=O)CCC2.
What is the InChIKey of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is XBNFVJRIQHZOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c1-8-16-12(22)3-2-4-13(16)26-17(8)18(24)21-10-6-14-11(5-9(10)19)20-15(23)7-25-14/h5-6H,2-4,7H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 374.78 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 51117220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).