N-(3-chloro-4-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C28H29ClFN3O4 — CID 58577808

IUPACN-(3-chloro-4-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3ccc(OCC(C)(C)C(C)=O)nc3)cc2O1
InChIInChI=1S/C28H29ClFN3O4/c1-5-21-15-33(27(35)32-20-8-9-23(30)22(29)13-20)24-10-6-18(12-25(24)37-21)19-7-11-26(31-14-19)36-16-28(3,4)17(2)34/h6-14,21H,5,15-16H2,1-4H3,(H,32,35)
InChIKeyIITZHEFFYNRVME-UHFFFAOYSA-N
MW526.01 g/mol
LogP6.74
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

N-(3-chloro-4-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58577808) has the molecular formula C28H29ClFN3O4 and a molecular weight of 526.01 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID58577808
Molecular FormulaC28H29ClFN3O4
Molecular Weight526.01 g/mol
Exact Mass525.18
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3ccc(OCC(C)(C)C(C)=O)nc3)cc2O1
InChIInChI=1S/C28H29ClFN3O4/c1-5-21-15-33(27(35)32-20-8-9-23(30)22(29)13-20)24-10-6-18(12-25(24)37-21)19-7-11-26(31-14-19)36-16-28(3,4)17(2)34/h6-14,21H,5,15-16H2,1-4H3,(H,32,35)
InChIKeyIITZHEFFYNRVME-UHFFFAOYSA-N
XLogP6.74
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.01
LogP ≤ 56.74
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)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58577808) is N-(3-chloro-4-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CCC1CN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccc(-c3ccc(OCC(C)(C)C(C)=O)nc3)cc2O1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is IITZHEFFYNRVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O4/c1-5-21-15-33(27(35)32-20-8-9-23(30)22(29)13-20)24-10-6-18(12-25(24)37-21)19-7-11-26(31-14-19)36-16-28(3,4)17(2)34/h6-14,21H,5,15-16H2,1-4H3,(H,32,35).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 526.01 g/mol, XLogP of 6.74, 7 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)-7-[6-(2,2-dimethyl-3-oxobutoxy)-3-pyridinyl]-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58577808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).