N-(4-cyclopentyl-5-hydroxy-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C21H23FN2O3 — CID 46836820

IUPACN-(4-cyclopentyl-5-hydroxy-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCc1cc(C2CCCC2)c(O)cc1NC(=O)C1CNc2ccc(F)cc2O1
InChIInChI=1S/C21H23FN2O3/c1-12-8-15(13-4-2-3-5-13)18(25)10-17(12)24-21(26)20-11-23-16-7-6-14(22)9-19(16)27-20/h6-10,13,20,23,25H,2-5,11H2,1H3,(H,24,26)
InChIKeyXTGIFMQZZZQANQ-UHFFFAOYSA-N
MW370.42 g/mol
LogP4.31
Rot. Bonds3

About N-(4-cyclopentyl-5-hydroxy-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-(4-cyclopentyl-5-hydroxy-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 46836820) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is N-(4-cyclopentyl-5-hydroxy-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(4-cyclopentyl-5-hydroxy-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID46836820
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC NameN-(4-cyclopentyl-5-hydroxy-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCc1cc(C2CCCC2)c(O)cc1NC(=O)C1CNc2ccc(F)cc2O1
InChIInChI=1S/C21H23FN2O3/c1-12-8-15(13-4-2-3-5-13)18(25)10-17(12)24-21(26)20-11-23-16-7-6-14(22)9-19(16)27-20/h6-10,13,20,23,25H,2-5,11H2,1H3,(H,24,26)
InChIKeyXTGIFMQZZZQANQ-UHFFFAOYSA-N
XLogP4.31
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopentyl-5-hydroxy-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(4-cyclopentyl-5-hydroxy-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 46836820) is N-(4-cyclopentyl-5-hydroxy-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(4-cyclopentyl-5-hydroxy-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(4-cyclopentyl-5-hydroxy-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is Cc1cc(C2CCCC2)c(O)cc1NC(=O)C1CNc2ccc(F)cc2O1.
What is the InChIKey of N-(4-cyclopentyl-5-hydroxy-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is XTGIFMQZZZQANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-12-8-15(13-4-2-3-5-13)18(25)10-17(12)24-21(26)20-11-23-16-7-6-14(22)9-19(16)27-20/h6-10,13,20,23,25H,2-5,11H2,1H3,(H,24,26).
What are the key properties of N-(4-cyclopentyl-5-hydroxy-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-(4-cyclopentyl-5-hydroxy-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 370.42 g/mol, XLogP of 4.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopentyl-5-hydroxy-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46836820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).