3-(4,4-difluorocyclohexyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

C22H35F2N5O2 — CID 66931968

IUPAC3-(4,4-difluorocyclohexyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCNC(=O)C(NC(=O)c1nc(C2CCC(F)(F)CC2)n2c1CN(C)CCC2)C(C)(C)C
InChIInChI=1S/C22H35F2N5O2/c1-21(2,3)17(20(31)25-4)27-19(30)16-15-13-28(5)11-6-12-29(15)18(26-16)14-7-9-22(23,24)10-8-14/h14,17H,6-13H2,1-5H3,(H,25,31)(H,27,30)
InChIKeyGVKPHZZZHKIMMT-UHFFFAOYSA-N
MW439.55 g/mol
LogP2.90
Rot. Bonds4

About 3-(4,4-difluorocyclohexyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

3-(4,4-difluorocyclohexyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (PubChem CID 66931968) has the molecular formula C22H35F2N5O2 and a molecular weight of 439.55 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.

Molecular Properties

Compound Name3-(4,4-difluorocyclohexyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
PubChem CID66931968
Molecular FormulaC22H35F2N5O2
Molecular Weight439.55 g/mol
Exact Mass439.28
IUPAC Name3-(4,4-difluorocyclohexyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCNC(=O)C(NC(=O)c1nc(C2CCC(F)(F)CC2)n2c1CN(C)CCC2)C(C)(C)C
InChIInChI=1S/C22H35F2N5O2/c1-21(2,3)17(20(31)25-4)27-19(30)16-15-13-28(5)11-6-12-29(15)18(26-16)14-7-9-22(23,24)10-8-14/h14,17H,6-13H2,1-5H3,(H,25,31)(H,27,30)
InChIKeyGVKPHZZZHKIMMT-UHFFFAOYSA-N
XLogP2.90
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorocyclohexyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The IUPAC name of 3-(4,4-difluorocyclohexyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (CID 66931968) is 3-(4,4-difluorocyclohexyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.
What is the SMILES notation for 3-(4,4-difluorocyclohexyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The canonical SMILES for 3-(4,4-difluorocyclohexyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is CNC(=O)C(NC(=O)c1nc(C2CCC(F)(F)CC2)n2c1CN(C)CCC2)C(C)(C)C.
What is the InChIKey of 3-(4,4-difluorocyclohexyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The InChIKey is GVKPHZZZHKIMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F2N5O2/c1-21(2,3)17(20(31)25-4)27-19(30)16-15-13-28(5)11-6-12-29(15)18(26-16)14-7-9-22(23,24)10-8-14/h14,17H,6-13H2,1-5H3,(H,25,31)(H,27,30).
What are the key properties of 3-(4,4-difluorocyclohexyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
3-(4,4-difluorocyclohexyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide has a molecular weight of 439.55 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorocyclohexyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is sourced from PubChem (CID 66931968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).