N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide

C23H23ClFN3O5 — CID 3222989

IUPACN-(3-chloro-4-fluorophenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2N(CC(=O)N2CCOCC2)C1=O
InChIInChI=1S/C23H23ClFN3O5/c1-23(2)22(31)28(13-20(29)27-7-9-32-10-8-27)18-11-14(3-6-19(18)33-23)21(30)26-15-4-5-17(25)16(24)12-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,26,30)
InChIKeyKKHINYRZHHCGJW-UHFFFAOYSA-N
MW475.90 g/mol
LogP3.09
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide

N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 3222989) has the molecular formula C23H23ClFN3O5 and a molecular weight of 475.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID3222989
Molecular FormulaC23H23ClFN3O5
Molecular Weight475.90 g/mol
Exact Mass475.13
IUPAC NameN-(3-chloro-4-fluorophenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2N(CC(=O)N2CCOCC2)C1=O
InChIInChI=1S/C23H23ClFN3O5/c1-23(2)22(31)28(13-20(29)27-7-9-32-10-8-27)18-11-14(3-6-19(18)33-23)21(30)26-15-4-5-17(25)16(24)12-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,26,30)
InChIKeyKKHINYRZHHCGJW-UHFFFAOYSA-N
XLogP3.09
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.90
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide (CID 3222989) is N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide is CC1(C)Oc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2N(CC(=O)N2CCOCC2)C1=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is KKHINYRZHHCGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O5/c1-23(2)22(31)28(13-20(29)27-7-9-32-10-8-27)18-11-14(3-6-19(18)33-23)21(30)26-15-4-5-17(25)16(24)12-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,26,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide?
N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 475.90 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 3222989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).