(4R,5R)-9,9-difluoro-4,5-dimethyl-2,3,4,5,7,8,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

C11H20F2N2 — CID 177261680

IUPAC(4R,5R)-9,9-difluoro-4,5-dimethyl-2,3,4,5,7,8,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESC[C@@H]1CNCC2CC(F)(F)CCN2[C@@H]1C
InChIInChI=1S/C11H20F2N2/c1-8-6-14-7-10-5-11(12,13)3-4-15(10)9(8)2/h8-10,14H,3-7H2,1-2H3/t8-,9-,10?/m1/s1
InChIKeyJJTNUYJQZUCGPP-MGRQHWMJSA-N
MW218.29 g/mol
LogP1.71
Rot. Bonds

About (4R,5R)-9,9-difluoro-4,5-dimethyl-2,3,4,5,7,8,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

(4R,5R)-9,9-difluoro-4,5-dimethyl-2,3,4,5,7,8,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 177261680) has the molecular formula C11H20F2N2 and a molecular weight of 218.29 g/mol. Its IUPAC name is (4R,5R)-9,9-difluoro-4,5-dimethyl-2,3,4,5,7,8,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(4R,5R)-9,9-difluoro-4,5-dimethyl-2,3,4,5,7,8,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID177261680
Molecular FormulaC11H20F2N2
Molecular Weight218.29 g/mol
Exact Mass218.16
IUPAC Name(4R,5R)-9,9-difluoro-4,5-dimethyl-2,3,4,5,7,8,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESC[C@@H]1CNCC2CC(F)(F)CCN2[C@@H]1C
InChIInChI=1S/C11H20F2N2/c1-8-6-14-7-10-5-11(12,13)3-4-15(10)9(8)2/h8-10,14H,3-7H2,1-2H3/t8-,9-,10?/m1/s1
InChIKeyJJTNUYJQZUCGPP-MGRQHWMJSA-N
XLogP1.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4R,5R)-9,9-difluoro-4,5-dimethyl-2,3,4,5,7,8,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-9,9-difluoro-4,5-dimethyl-2,3,4,5,7,8,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of (4R,5R)-9,9-difluoro-4,5-dimethyl-2,3,4,5,7,8,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (CID 177261680) is (4R,5R)-9,9-difluoro-4,5-dimethyl-2,3,4,5,7,8,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for (4R,5R)-9,9-difluoro-4,5-dimethyl-2,3,4,5,7,8,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for (4R,5R)-9,9-difluoro-4,5-dimethyl-2,3,4,5,7,8,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is C[C@@H]1CNCC2CC(F)(F)CCN2[C@@H]1C.
What is the InChIKey of (4R,5R)-9,9-difluoro-4,5-dimethyl-2,3,4,5,7,8,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is JJTNUYJQZUCGPP-MGRQHWMJSA-N. The full InChI is InChI=1S/C11H20F2N2/c1-8-6-14-7-10-5-11(12,13)3-4-15(10)9(8)2/h8-10,14H,3-7H2,1-2H3/t8-,9-,10?/m1/s1.
What are the key properties of (4R,5R)-9,9-difluoro-4,5-dimethyl-2,3,4,5,7,8,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
(4R,5R)-9,9-difluoro-4,5-dimethyl-2,3,4,5,7,8,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 218.29 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-9,9-difluoro-4,5-dimethyl-2,3,4,5,7,8,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 177261680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).