N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide

C24H25ClFN3O4 — CID 3222988

IUPACN-(3-chloro-4-fluorophenyl)-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2N(CC(=O)N2CCCCC2)C1=O
InChIInChI=1S/C24H25ClFN3O4/c1-24(2)23(32)29(14-21(30)28-10-4-3-5-11-28)19-12-15(6-9-20(19)33-24)22(31)27-16-7-8-18(26)17(25)13-16/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,27,31)
InChIKeyYBBJZTRATDDKMK-UHFFFAOYSA-N
MW473.93 g/mol
LogP4.25
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide

N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide (PubChem CID 3222988) has the molecular formula C24H25ClFN3O4 and a molecular weight of 473.93 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide
PubChem CID3222988
Molecular FormulaC24H25ClFN3O4
Molecular Weight473.93 g/mol
Exact Mass473.15
IUPAC NameN-(3-chloro-4-fluorophenyl)-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2N(CC(=O)N2CCCCC2)C1=O
InChIInChI=1S/C24H25ClFN3O4/c1-24(2)23(32)29(14-21(30)28-10-4-3-5-11-28)19-12-15(6-9-20(19)33-24)22(31)27-16-7-8-18(26)17(25)13-16/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,27,31)
InChIKeyYBBJZTRATDDKMK-UHFFFAOYSA-N
XLogP4.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.93
LogP ≤ 54.25
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-fluorophenyl)-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide (CID 3222988) is N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide is CC1(C)Oc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2N(CC(=O)N2CCCCC2)C1=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide?
The InChIKey is YBBJZTRATDDKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O4/c1-24(2)23(32)29(14-21(30)28-10-4-3-5-11-28)19-12-15(6-9-20(19)33-24)22(31)27-16-7-8-18(26)17(25)13-16/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,27,31).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide?
N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide has a molecular weight of 473.93 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 3222988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).