4-[(4-bromo-2,6-difluorophenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H23BrF2N2O3 — CID 123168080

IUPAC4-[(4-bromo-2,6-difluorophenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCCCC1O)C1CN(Cc2c(F)cc(Br)cc2F)c2ccccc2O1
InChIInChI=1S/C22H23BrF2N2O3/c23-13-9-15(24)14(16(25)10-13)11-27-12-21(30-20-8-4-2-6-18(20)27)22(29)26-17-5-1-3-7-19(17)28/h2,4,6,8-10,17,19,21,28H,1,3,5,7,11-12H2,(H,26,29)
InChIKeyMMQDNBQFEYZXRH-UHFFFAOYSA-N
MW481.34 g/mol
LogP3.91
Rot. Bonds4

About 4-[(4-bromo-2,6-difluorophenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[(4-bromo-2,6-difluorophenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123168080) has the molecular formula C22H23BrF2N2O3 and a molecular weight of 481.34 g/mol. Its IUPAC name is 4-[(4-bromo-2,6-difluorophenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[(4-bromo-2,6-difluorophenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID123168080
Molecular FormulaC22H23BrF2N2O3
Molecular Weight481.34 g/mol
Exact Mass480.09
IUPAC Name4-[(4-bromo-2,6-difluorophenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCCCC1O)C1CN(Cc2c(F)cc(Br)cc2F)c2ccccc2O1
InChIInChI=1S/C22H23BrF2N2O3/c23-13-9-15(24)14(16(25)10-13)11-27-12-21(30-20-8-4-2-6-18(20)27)22(29)26-17-5-1-3-7-19(17)28/h2,4,6,8-10,17,19,21,28H,1,3,5,7,11-12H2,(H,26,29)
InChIKeyMMQDNBQFEYZXRH-UHFFFAOYSA-N
XLogP3.91
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2,6-difluorophenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[(4-bromo-2,6-difluorophenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123168080) is 4-[(4-bromo-2,6-difluorophenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[(4-bromo-2,6-difluorophenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[(4-bromo-2,6-difluorophenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NC1CCCCC1O)C1CN(Cc2c(F)cc(Br)cc2F)c2ccccc2O1.
What is the InChIKey of 4-[(4-bromo-2,6-difluorophenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MMQDNBQFEYZXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF2N2O3/c23-13-9-15(24)14(16(25)10-13)11-27-12-21(30-20-8-4-2-6-18(20)27)22(29)26-17-5-1-3-7-19(17)28/h2,4,6,8-10,17,19,21,28H,1,3,5,7,11-12H2,(H,26,29).
What are the key properties of 4-[(4-bromo-2,6-difluorophenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[(4-bromo-2,6-difluorophenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 481.34 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2,6-difluorophenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123168080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).