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

C9H9F2N3O — CID 149206321

IUPACN-[(4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide
SMILESCC(=O)Nc1n[nH]c2c1C1C[C@H]1C2(F)F
InChIInChI=1S/C9H9F2N3O/c1-3(15)12-8-6-4-2-5(4)9(10,11)7(6)13-14-8/h4-5H,2H2,1H3,(H2,12,13,14,15)/t4?,5-/m1/s1
InChIKeyXFRIIGLQRDPXNR-BRJRFNKRSA-N
MW213.19 g/mol
LogP1.58
Rot. Bonds1

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

N-[(4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide (PubChem CID 149206321) has the molecular formula C9H9F2N3O and a molecular weight of 213.19 g/mol. Its IUPAC name is N-[(4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide.

Molecular Properties

Compound NameN-[(4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide
PubChem CID149206321
Molecular FormulaC9H9F2N3O
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC NameN-[(4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide
SMILESCC(=O)Nc1n[nH]c2c1C1C[C@H]1C2(F)F
InChIInChI=1S/C9H9F2N3O/c1-3(15)12-8-6-4-2-5(4)9(10,11)7(6)13-14-8/h4-5H,2H2,1H3,(H2,12,13,14,15)/t4?,5-/m1/s1
InChIKeyXFRIIGLQRDPXNR-BRJRFNKRSA-N
XLogP1.58
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide?
The IUPAC name of N-[(4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide (CID 149206321) is N-[(4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide.
What is the SMILES notation for N-[(4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide?
The canonical SMILES for N-[(4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide is CC(=O)Nc1n[nH]c2c1C1C[C@H]1C2(F)F.
What is the InChIKey of N-[(4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide?
The InChIKey is XFRIIGLQRDPXNR-BRJRFNKRSA-N. The full InChI is InChI=1S/C9H9F2N3O/c1-3(15)12-8-6-4-2-5(4)9(10,11)7(6)13-14-8/h4-5H,2H2,1H3,(H2,12,13,14,15)/t4?,5-/m1/s1.
What are the key properties of N-[(4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide?
N-[(4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide has a molecular weight of 213.19 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]acetamide is sourced from PubChem (CID 149206321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).