N-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide

C23H18ClFN2O4 — CID 53023940

IUPACN-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CO3)cc1Cl
InChIInChI=1S/C23H18ClFN2O4/c1-30-20-9-7-17(11-18(20)24)26-23(29)15-4-8-21-19(10-15)27(22(28)13-31-21)12-14-2-5-16(25)6-3-14/h2-11H,12-13H2,1H3,(H,26,29)
InChIKeyBITKZBKNSVYGCU-UHFFFAOYSA-N
MW440.86 g/mol
LogP4.67
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide

N-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 53023940) has the molecular formula C23H18ClFN2O4 and a molecular weight of 440.86 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID53023940
Molecular FormulaC23H18ClFN2O4
Molecular Weight440.86 g/mol
Exact Mass440.09
IUPAC NameN-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CO3)cc1Cl
InChIInChI=1S/C23H18ClFN2O4/c1-30-20-9-7-17(11-18(20)24)26-23(29)15-4-8-21-19(10-15)27(22(28)13-31-21)12-14-2-5-16(25)6-3-14/h2-11H,12-13H2,1H3,(H,26,29)
InChIKeyBITKZBKNSVYGCU-UHFFFAOYSA-N
XLogP4.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide (CID 53023940) is N-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide is COc1ccc(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CO3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is BITKZBKNSVYGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O4/c1-30-20-9-7-17(11-18(20)24)26-23(29)15-4-8-21-19(10-15)27(22(28)13-31-21)12-14-2-5-16(25)6-3-14/h2-11H,12-13H2,1H3,(H,26,29).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
N-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 440.86 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 53023940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).