3-[(4R,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4a,6,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorobenzamide

C15H16F3N3O2 — CID 90021262

IUPAC3-[(4R,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4a,6,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorobenzamide
SMILESC[C@@]1(c2cc(C(N)=O)ccc2F)N=C(N)O[C@@H]2CCC(F)(F)[C@@H]21
InChIInChI=1S/C15H16F3N3O2/c1-14(8-6-7(12(19)22)2-3-9(8)16)11-10(23-13(20)21-14)4-5-15(11,17)18/h2-3,6,10-11H,4-5H2,1H3,(H2,19,22)(H2,20,21)/t10-,11+,14+/m1/s1
InChIKeyVHWKZCANDKQOPD-SUNKGSAMSA-N
MW327.31 g/mol
LogP1.90
Rot. Bonds2

About 3-[(4R,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4a,6,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorobenzamide

3-[(4R,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4a,6,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorobenzamide (PubChem CID 90021262) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 3-[(4R,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4a,6,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(4R,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4a,6,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorobenzamide
PubChem CID90021262
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name3-[(4R,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4a,6,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorobenzamide
SMILESC[C@@]1(c2cc(C(N)=O)ccc2F)N=C(N)O[C@@H]2CCC(F)(F)[C@@H]21
InChIInChI=1S/C15H16F3N3O2/c1-14(8-6-7(12(19)22)2-3-9(8)16)11-10(23-13(20)21-14)4-5-15(11,17)18/h2-3,6,10-11H,4-5H2,1H3,(H2,19,22)(H2,20,21)/t10-,11+,14+/m1/s1
InChIKeyVHWKZCANDKQOPD-SUNKGSAMSA-N
XLogP1.90
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(4R,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4a,6,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4a,6,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorobenzamide?
The IUPAC name of 3-[(4R,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4a,6,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorobenzamide (CID 90021262) is 3-[(4R,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4a,6,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorobenzamide.
What is the SMILES notation for 3-[(4R,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4a,6,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorobenzamide?
The canonical SMILES for 3-[(4R,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4a,6,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorobenzamide is C[C@@]1(c2cc(C(N)=O)ccc2F)N=C(N)O[C@@H]2CCC(F)(F)[C@@H]21.
What is the InChIKey of 3-[(4R,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4a,6,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorobenzamide?
The InChIKey is VHWKZCANDKQOPD-SUNKGSAMSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-14(8-6-7(12(19)22)2-3-9(8)16)11-10(23-13(20)21-14)4-5-15(11,17)18/h2-3,6,10-11H,4-5H2,1H3,(H2,19,22)(H2,20,21)/t10-,11+,14+/m1/s1.
What are the key properties of 3-[(4R,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4a,6,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorobenzamide?
3-[(4R,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4a,6,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorobenzamide has a molecular weight of 327.31 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,4aR,7aR)-2-amino-5,5-difluoro-4-methyl-4a,6,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 90021262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).