N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide

C10H11F2N3O — CID 118971751

IUPACN-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide
SMILESCC(=O)Nc1nn(C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C10H11F2N3O/c1-4(16)13-9-7-5-3-6(5)10(11,12)8(7)15(2)14-9/h5-6H,3H2,1-2H3,(H,13,14,16)/t5-,6+/m0/s1
InChIKeyMHQAWUQZNWTNSO-NTSWFWBYSA-N
MW227.21 g/mol
LogP1.59
Rot. Bonds1

About N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide

N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide (PubChem CID 118971751) has the molecular formula C10H11F2N3O and a molecular weight of 227.21 g/mol. Its IUPAC name is N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide
PubChem CID118971751
Molecular FormulaC10H11F2N3O
Molecular Weight227.21 g/mol
Exact Mass227.09
IUPAC NameN-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide
SMILESCC(=O)Nc1nn(C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C10H11F2N3O/c1-4(16)13-9-7-5-3-6(5)10(11,12)8(7)15(2)14-9/h5-6H,3H2,1-2H3,(H,13,14,16)/t5-,6+/m0/s1
InChIKeyMHQAWUQZNWTNSO-NTSWFWBYSA-N
XLogP1.59
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide?
The IUPAC name of N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide (CID 118971751) is N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide.
What is the SMILES notation for N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide?
The canonical SMILES for N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide is CC(=O)Nc1nn(C)c2c1[C@H]1C[C@H]1C2(F)F.
What is the InChIKey of N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide?
The InChIKey is MHQAWUQZNWTNSO-NTSWFWBYSA-N. The full InChI is InChI=1S/C10H11F2N3O/c1-4(16)13-9-7-5-3-6(5)10(11,12)8(7)15(2)14-9/h5-6H,3H2,1-2H3,(H,13,14,16)/t5-,6+/m0/s1.
What are the key properties of N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide?
N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide has a molecular weight of 227.21 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide is sourced from PubChem (CID 118971751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).