4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C27H25F2N3O5 — CID 58577866

IUPAC4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3F)cn2)CC1
InChIInChI=1S/C27H25F2N3O5/c28-19-5-8-22(21(29)14-19)31-27(35)32-11-12-36-24-13-17(3-9-23(24)32)18-4-10-25(30-15-18)37-20-6-1-16(2-7-20)26(33)34/h3-5,8-10,13-16,20H,1-2,6-7,11-12H2,(H,31,35)(H,33,34)
InChIKeyASPJEDQCWRVQOZ-UHFFFAOYSA-N
MW509.51 g/mol
LogP5.48
Rot. Bonds5

About 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 58577866) has the molecular formula C27H25F2N3O5 and a molecular weight of 509.51 g/mol. Its IUPAC name is 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID58577866
Molecular FormulaC27H25F2N3O5
Molecular Weight509.51 g/mol
Exact Mass509.18
IUPAC Name4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3F)cn2)CC1
InChIInChI=1S/C27H25F2N3O5/c28-19-5-8-22(21(29)14-19)31-27(35)32-11-12-36-24-13-17(3-9-23(24)32)18-4-10-25(30-15-18)37-20-6-1-16(2-7-20)26(33)34/h3-5,8-10,13-16,20H,1-2,6-7,11-12H2,(H,31,35)(H,33,34)
InChIKeyASPJEDQCWRVQOZ-UHFFFAOYSA-N
XLogP5.48
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 58577866) is 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Oc2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3F)cn2)CC1.
What is the InChIKey of 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is ASPJEDQCWRVQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O5/c28-19-5-8-22(21(29)14-19)31-27(35)32-11-12-36-24-13-17(3-9-23(24)32)18-4-10-25(30-15-18)37-20-6-1-16(2-7-20)26(33)34/h3-5,8-10,13-16,20H,1-2,6-7,11-12H2,(H,31,35)(H,33,34).
What are the key properties of 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 509.51 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-[(2,4-difluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58577866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).