(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

C13H17F2N3O — CID 121289997

IUPAC(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
SMILESCNC(=O)c1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C13H17F2N3O/c1-12(2,3)18-10-8(9(17-18)11(19)16-4)6-5-7(6)13(10,14)15/h6-7H,5H2,1-4H3,(H,16,19)/t6-,7+/m0/s1
InChIKeyWIHHDRNKDOJEBY-NKWVEPMBSA-N
MW269.29 g/mol
LogP2.21
Rot. Bonds1

About (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

(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 (PubChem CID 121289997) has the molecular formula C13H17F2N3O and a molecular weight of 269.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121289997
Molecular FormulaC13H17F2N3O
Molecular Weight269.29 g/mol
Exact Mass269.13
IUPAC Name(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
SMILESCNC(=O)c1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C13H17F2N3O/c1-12(2,3)18-10-8(9(17-18)11(19)16-4)6-5-7(6)13(10,14)15/h6-7H,5H2,1-4H3,(H,16,19)/t6-,7+/m0/s1
InChIKeyWIHHDRNKDOJEBY-NKWVEPMBSA-N
XLogP2.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(2S,4S)-9-[C-ethenyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 89661647
9-(Difluoromethyl)-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one
CID 90162102
9-(1,1-Difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
CID 90162247
9-(Difluoromethyl)-8-(2-oxopropyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one
CID 90162709
7-Methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
CID 90167620
9-(Difluoromethyl)-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
CID 90167680
9-(Difluoromethyl)-8-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one
CID 90167969
(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
9-(Difluoromethyl)-8-ethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one
CID 118357693

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)c1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F.
What is the InChIKey of (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?
The InChIKey is WIHHDRNKDOJEBY-NKWVEPMBSA-N. The full InChI is InChI=1S/C13H17F2N3O/c1-12(2,3)18-10-8(9(17-18)11(19)16-4)6-5-7(6)13(10,14)15/h6-7H,5H2,1-4H3,(H,16,19)/t6-,7+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 269.29 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121289997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).