2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

C30H31FN2O4 — CID 58064682

IUPAC2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESCc1ccc(F)c(NC(=O)N2CCOc3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)ccc32)c1
InChIInChI=1S/C30H31FN2O4/c1-19-2-12-25(31)26(16-19)32-30(36)33-14-15-37-28-18-24(11-13-27(28)33)23-9-7-22(8-10-23)21-5-3-20(4-6-21)17-29(34)35/h2,7-13,16,18,20-21H,3-6,14-15,17H2,1H3,(H,32,36)(H,34,35)
InChIKeyCZLQNWRNOZFRQZ-UHFFFAOYSA-N
MW502.59 g/mol
LogP6.98
Rot. Bonds5

About 2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 58064682) has the molecular formula C30H31FN2O4 and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
PubChem CID58064682
Molecular FormulaC30H31FN2O4
Molecular Weight502.59 g/mol
Exact Mass502.23
IUPAC Name2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESCc1ccc(F)c(NC(=O)N2CCOc3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)ccc32)c1
InChIInChI=1S/C30H31FN2O4/c1-19-2-12-25(31)26(16-19)32-30(36)33-14-15-37-28-18-24(11-13-27(28)33)23-9-7-22(8-10-23)21-5-3-20(4-6-21)17-29(34)35/h2,7-13,16,18,20-21H,3-6,14-15,17H2,1H3,(H,32,36)(H,34,35)
InChIKeyCZLQNWRNOZFRQZ-UHFFFAOYSA-N
XLogP6.98
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (CID 58064682) is 2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is Cc1ccc(F)c(NC(=O)N2CCOc3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)ccc32)c1.
What is the InChIKey of 2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is CZLQNWRNOZFRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O4/c1-19-2-12-25(31)26(16-19)32-30(36)33-14-15-37-28-18-24(11-13-27(28)33)23-9-7-22(8-10-23)21-5-3-20(4-6-21)17-29(34)35/h2,7-13,16,18,20-21H,3-6,14-15,17H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 502.59 g/mol, XLogP of 6.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58064682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).