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

C14H19F2N3O — CID 167342800

IUPACN-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]propanamide
SMILESCCC(=O)Nc1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C14H19F2N3O/c1-5-9(20)17-12-10-7-6-8(7)14(15,16)11(10)19(18-12)13(2,3)4/h7-8H,5-6H2,1-4H3,(H,17,18,20)/t7-,8+/m0/s1
InChIKeyGCICWRAZQKQXQS-JGVFFNPUSA-N
MW283.32 g/mol
LogP3.20
Rot. Bonds2

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

N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]propanamide (PubChem CID 167342800) has the molecular formula C14H19F2N3O and a molecular weight of 283.32 g/mol. Its IUPAC name is N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]propanamide.

Molecular Properties

Compound NameN-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]propanamide
PubChem CID167342800
Molecular FormulaC14H19F2N3O
Molecular Weight283.32 g/mol
Exact Mass283.15
IUPAC NameN-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]propanamide
SMILESCCC(=O)Nc1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C14H19F2N3O/c1-5-9(20)17-12-10-7-6-8(7)14(15,16)11(10)19(18-12)13(2,3)4/h7-8H,5-6H2,1-4H3,(H,17,18,20)/t7-,8+/m0/s1
InChIKeyGCICWRAZQKQXQS-JGVFFNPUSA-N
XLogP3.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]propanamide?
The IUPAC name of N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]propanamide (CID 167342800) is N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]propanamide.
What is the SMILES notation for N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]propanamide?
The canonical SMILES for N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]propanamide is CCC(=O)Nc1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F.
What is the InChIKey of N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]propanamide?
The InChIKey is GCICWRAZQKQXQS-JGVFFNPUSA-N. The full InChI is InChI=1S/C14H19F2N3O/c1-5-9(20)17-12-10-7-6-8(7)14(15,16)11(10)19(18-12)13(2,3)4/h7-8H,5-6H2,1-4H3,(H,17,18,20)/t7-,8+/m0/s1.
What are the key properties of N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]propanamide?
N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]propanamide has a molecular weight of 283.32 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]propanamide is sourced from PubChem (CID 167342800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).