3-[(4S,4aR,8aR)-2-amino-5,5-difluoro-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-4-yl]-4-fluorobenzamide

C16H18F3N3O2 — CID 90021098

IUPAC3-[(4S,4aR,8aR)-2-amino-5,5-difluoro-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-4-yl]-4-fluorobenzamide
SMILESC[C@]1(c2cc(C(N)=O)ccc2F)N=C(N)O[C@@H]2CCCC(F)(F)[C@@H]21
InChIInChI=1S/C16H18F3N3O2/c1-15(9-7-8(13(20)23)4-5-10(9)17)12-11(24-14(21)22-15)3-2-6-16(12,18)19/h4-5,7,11-12H,2-3,6H2,1H3,(H2,20,23)(H2,21,22)/t11-,12+,15-/m1/s1
InChIKeyCLPRAPUZYCCSCC-TYNCELHUSA-N
MW341.33 g/mol
LogP2.29
Rot. Bonds2

About 3-[(4S,4aR,8aR)-2-amino-5,5-difluoro-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-4-yl]-4-fluorobenzamide

3-[(4S,4aR,8aR)-2-amino-5,5-difluoro-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-4-yl]-4-fluorobenzamide (PubChem CID 90021098) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 3-[(4S,4aR,8aR)-2-amino-5,5-difluoro-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(4S,4aR,8aR)-2-amino-5,5-difluoro-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-4-yl]-4-fluorobenzamide
PubChem CID90021098
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name3-[(4S,4aR,8aR)-2-amino-5,5-difluoro-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-4-yl]-4-fluorobenzamide
SMILESC[C@]1(c2cc(C(N)=O)ccc2F)N=C(N)O[C@@H]2CCCC(F)(F)[C@@H]21
InChIInChI=1S/C16H18F3N3O2/c1-15(9-7-8(13(20)23)4-5-10(9)17)12-11(24-14(21)22-15)3-2-6-16(12,18)19/h4-5,7,11-12H,2-3,6H2,1H3,(H2,20,23)(H2,21,22)/t11-,12+,15-/m1/s1
InChIKeyCLPRAPUZYCCSCC-TYNCELHUSA-N
XLogP2.29
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(4S,4aR,8aR)-2-amino-5,5-difluoro-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-4-yl]-4-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S,4aR,8aR)-2-amino-5,5-difluoro-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-4-yl]-4-fluorobenzamide?
The IUPAC name of 3-[(4S,4aR,8aR)-2-amino-5,5-difluoro-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-4-yl]-4-fluorobenzamide (CID 90021098) is 3-[(4S,4aR,8aR)-2-amino-5,5-difluoro-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-4-yl]-4-fluorobenzamide.
What is the SMILES notation for 3-[(4S,4aR,8aR)-2-amino-5,5-difluoro-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-4-yl]-4-fluorobenzamide?
The canonical SMILES for 3-[(4S,4aR,8aR)-2-amino-5,5-difluoro-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-4-yl]-4-fluorobenzamide is C[C@]1(c2cc(C(N)=O)ccc2F)N=C(N)O[C@@H]2CCCC(F)(F)[C@@H]21.
What is the InChIKey of 3-[(4S,4aR,8aR)-2-amino-5,5-difluoro-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-4-yl]-4-fluorobenzamide?
The InChIKey is CLPRAPUZYCCSCC-TYNCELHUSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-15(9-7-8(13(20)23)4-5-10(9)17)12-11(24-14(21)22-15)3-2-6-16(12,18)19/h4-5,7,11-12H,2-3,6H2,1H3,(H2,20,23)(H2,21,22)/t11-,12+,15-/m1/s1.
What are the key properties of 3-[(4S,4aR,8aR)-2-amino-5,5-difluoro-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-4-yl]-4-fluorobenzamide?
3-[(4S,4aR,8aR)-2-amino-5,5-difluoro-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-4-yl]-4-fluorobenzamide has a molecular weight of 341.33 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,4aR,8aR)-2-amino-5,5-difluoro-4-methyl-6,7,8,8a-tetrahydro-4aH-1,3-benzoxazin-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 90021098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).