(2S,4R)-7-tert-butyl-5,5-difluoro-N-(1-methoxyethenyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine

C14H19F2N3O — CID 118967298

IUPAC(2S,4R)-7-tert-butyl-5,5-difluoro-N-(1-methoxyethenyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
SMILESC=C(Nc1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F)OC
InChIInChI=1S/C14H19F2N3O/c1-7(20-5)17-12-10-8-6-9(8)14(15,16)11(10)19(18-12)13(2,3)4/h8-9H,1,6H2,2-5H3,(H,17,18)/t8-,9+/m0/s1
InChIKeyJIJDFHDTQLXRAS-DTWKUNHWSA-N
MW283.32 g/mol
LogP3.38
Rot. Bonds3

About (2S,4R)-7-tert-butyl-5,5-difluoro-N-(1-methoxyethenyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine

(2S,4R)-7-tert-butyl-5,5-difluoro-N-(1-methoxyethenyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine (PubChem CID 118967298) has the molecular formula C14H19F2N3O and a molecular weight of 283.32 g/mol. Its IUPAC name is (2S,4R)-7-tert-butyl-5,5-difluoro-N-(1-methoxyethenyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine.

Molecular Properties

Compound Name(2S,4R)-7-tert-butyl-5,5-difluoro-N-(1-methoxyethenyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
PubChem CID118967298
Molecular FormulaC14H19F2N3O
Molecular Weight283.32 g/mol
Exact Mass283.15
IUPAC Name(2S,4R)-7-tert-butyl-5,5-difluoro-N-(1-methoxyethenyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine
SMILESC=C(Nc1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F)OC
InChIInChI=1S/C14H19F2N3O/c1-7(20-5)17-12-10-8-6-9(8)14(15,16)11(10)19(18-12)13(2,3)4/h8-9H,1,6H2,2-5H3,(H,17,18)/t8-,9+/m0/s1
InChIKeyJIJDFHDTQLXRAS-DTWKUNHWSA-N
XLogP3.38
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-7-tert-butyl-5,5-difluoro-N-(1-methoxyethenyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The IUPAC name of (2S,4R)-7-tert-butyl-5,5-difluoro-N-(1-methoxyethenyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine (CID 118967298) is (2S,4R)-7-tert-butyl-5,5-difluoro-N-(1-methoxyethenyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine.
What is the SMILES notation for (2S,4R)-7-tert-butyl-5,5-difluoro-N-(1-methoxyethenyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The canonical SMILES for (2S,4R)-7-tert-butyl-5,5-difluoro-N-(1-methoxyethenyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine is C=C(Nc1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F)OC.
What is the InChIKey of (2S,4R)-7-tert-butyl-5,5-difluoro-N-(1-methoxyethenyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
The InChIKey is JIJDFHDTQLXRAS-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H19F2N3O/c1-7(20-5)17-12-10-8-6-9(8)14(15,16)11(10)19(18-12)13(2,3)4/h8-9H,1,6H2,2-5H3,(H,17,18)/t8-,9+/m0/s1.
What are the key properties of (2S,4R)-7-tert-butyl-5,5-difluoro-N-(1-methoxyethenyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine?
(2S,4R)-7-tert-butyl-5,5-difluoro-N-(1-methoxyethenyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine has a molecular weight of 283.32 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-7-tert-butyl-5,5-difluoro-N-(1-methoxyethenyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-amine is sourced from PubChem (CID 118967298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).