7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C28H27F2N3O4 — CID 58577968

IUPAC7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3F)cn2)CC1
InChIInChI=1S/C28H27F2N3O4/c1-17(34)18-2-7-22(8-3-18)37-27-11-5-20(16-31-27)19-4-10-25-26(14-19)36-13-12-33(25)28(35)32-24-9-6-21(29)15-23(24)30/h4-6,9-11,14-16,18,22H,2-3,7-8,12-13H2,1H3,(H,32,35)
InChIKeyDVNMRSUZVGCFLU-UHFFFAOYSA-N
MW507.54 g/mol
LogP5.98
Rot. Bonds5

About 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide

7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 58577968) has the molecular formula C28H27F2N3O4 and a molecular weight of 507.54 g/mol. Its IUPAC name is 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID58577968
Molecular FormulaC28H27F2N3O4
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Name7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3F)cn2)CC1
InChIInChI=1S/C28H27F2N3O4/c1-17(34)18-2-7-22(8-3-18)37-27-11-5-20(16-31-27)19-4-10-25-26(14-19)36-13-12-33(25)28(35)32-24-9-6-21(29)15-23(24)30/h4-6,9-11,14-16,18,22H,2-3,7-8,12-13H2,1H3,(H,32,35)
InChIKeyDVNMRSUZVGCFLU-UHFFFAOYSA-N
XLogP5.98
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 58577968) is 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CC(=O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3F)cn2)CC1.
What is the InChIKey of 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is DVNMRSUZVGCFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O4/c1-17(34)18-2-7-22(8-3-18)37-27-11-5-20(16-31-27)19-4-10-25-26(14-19)36-13-12-33(25)28(35)32-24-9-6-21(29)15-23(24)30/h4-6,9-11,14-16,18,22H,2-3,7-8,12-13H2,1H3,(H,32,35).
What are the key properties of 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(4-acetylcyclohexyl)oxy-3-pyridinyl]-N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 58577968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).