3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

C22H34F2N4O2 — CID 58054241

IUPAC3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1nc(C2CCC(F)(F)CC2)n2c1CCCCC2)C(C)(C)C
InChIInChI=1S/C22H34F2N4O2/c1-21(2,3)17(20(30)25-4)27-19(29)16-15-8-6-5-7-13-28(15)18(26-16)14-9-11-22(23,24)12-10-14/h14,17H,5-13H2,1-4H3,(H,25,30)(H,27,29)/t17-/m1/s1
InChIKeyYYCQROCGCCYSNK-QGZVFWFLSA-N
MW424.54 g/mol
LogP3.79
Rot. Bonds4

About 3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 58054241) has the molecular formula C22H34F2N4O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

Compound Name3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
PubChem CID58054241
Molecular FormulaC22H34F2N4O2
Molecular Weight424.54 g/mol
Exact Mass424.26
IUPAC Name3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1nc(C2CCC(F)(F)CC2)n2c1CCCCC2)C(C)(C)C
InChIInChI=1S/C22H34F2N4O2/c1-21(2,3)17(20(30)25-4)27-19(29)16-15-8-6-5-7-13-28(15)18(26-16)14-9-11-22(23,24)12-10-14/h14,17H,5-13H2,1-4H3,(H,25,30)(H,27,29)/t17-/m1/s1
InChIKeyYYCQROCGCCYSNK-QGZVFWFLSA-N
XLogP3.79
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The IUPAC name of 3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 58054241) is 3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.
What is the SMILES notation for 3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The canonical SMILES for 3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is CNC(=O)[C@@H](NC(=O)c1nc(C2CCC(F)(F)CC2)n2c1CCCCC2)C(C)(C)C.
What is the InChIKey of 3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The InChIKey is YYCQROCGCCYSNK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H34F2N4O2/c1-21(2,3)17(20(30)25-4)27-19(29)16-15-8-6-5-7-13-28(15)18(26-16)14-9-11-22(23,24)12-10-14/h14,17H,5-13H2,1-4H3,(H,25,30)(H,27,29)/t17-/m1/s1.
What are the key properties of 3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 424.54 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 58054241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).