N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C12H16FN3O — CID 123490197

IUPACN-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(CF)NC(=O)c1n[nH]c2c1CC1CC21
InChIInChI=1S/C12H16FN3O/c1-12(2,5-13)14-11(17)10-8-4-6-3-7(6)9(8)15-16-10/h6-7H,3-5H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyDSMRUTAJMGBXDW-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.55
Rot. Bonds3

About N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 123490197) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound NameN-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID123490197
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC NameN-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(CF)NC(=O)c1n[nH]c2c1CC1CC21
InChIInChI=1S/C12H16FN3O/c1-12(2,5-13)14-11(17)10-8-4-6-3-7(6)9(8)15-16-10/h6-7H,3-5H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyDSMRUTAJMGBXDW-UHFFFAOYSA-N
XLogP1.55
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 820024
N-{[(2S,4S)-4-fluoro-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)pyrrolidin-2-yl]methyl}cyclohexanecarboxamide
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N-(cyclobutylmethyl)-N-(2,2,2-trifluoroethyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 71862019
N-[1-(aminomethyl)cyclopentyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 75513734
N-(cyclohex-1-en-1-ylmethyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide
CID 119061793
(2S,4R)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 90385272
(2S,4R)-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 90385278
(2S)-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 90385804
(2S)-5,5-difluoro-N,N-dimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 117635316
(2S,4R)-7-tert-butyl-5,5-difluoro-N-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 121289997
N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide
CID 123266244

Frequently Asked Questions

What is the IUPAC name of N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 123490197) is N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is CC(C)(CF)NC(=O)c1n[nH]c2c1CC1CC21.
What is the InChIKey of N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is DSMRUTAJMGBXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-12(2,5-13)14-11(17)10-8-4-6-3-7(6)9(8)15-16-10/h6-7H,3-5H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 237.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 123490197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).