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

C22H28F3N5O2 — CID 66932277

IUPAC8-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCNC(=O)C(CC(C)C)NC(=O)c1nc(-c2cc(F)c(F)cc2F)n2c1CN(C)CCC2
InChIInChI=1S/C22H28F3N5O2/c1-12(2)8-17(21(31)26-3)27-22(32)19-18-11-29(4)6-5-7-30(18)20(28-19)13-9-15(24)16(25)10-14(13)23/h9-10,12,17H,5-8,11H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyMEYZPLWPQAKZRJ-UHFFFAOYSA-N
MW451.49 g/mol
LogP2.69
Rot. Bonds6

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

8-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (PubChem CID 66932277) has the molecular formula C22H28F3N5O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 8-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.

Molecular Properties

Compound Name8-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
PubChem CID66932277
Molecular FormulaC22H28F3N5O2
Molecular Weight451.49 g/mol
Exact Mass451.22
IUPAC Name8-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCNC(=O)C(CC(C)C)NC(=O)c1nc(-c2cc(F)c(F)cc2F)n2c1CN(C)CCC2
InChIInChI=1S/C22H28F3N5O2/c1-12(2)8-17(21(31)26-3)27-22(32)19-18-11-29(4)6-5-7-30(18)20(28-19)13-9-15(24)16(25)10-14(13)23/h9-10,12,17H,5-8,11H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyMEYZPLWPQAKZRJ-UHFFFAOYSA-N
XLogP2.69
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The IUPAC name of 8-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (CID 66932277) is 8-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.
What is the SMILES notation for 8-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The canonical SMILES for 8-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is CNC(=O)C(CC(C)C)NC(=O)c1nc(-c2cc(F)c(F)cc2F)n2c1CN(C)CCC2.
What is the InChIKey of 8-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The InChIKey is MEYZPLWPQAKZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O2/c1-12(2)8-17(21(31)26-3)27-22(32)19-18-11-29(4)6-5-7-30(18)20(28-19)13-9-15(24)16(25)10-14(13)23/h9-10,12,17H,5-8,11H2,1-4H3,(H,26,31)(H,27,32).
What are the key properties of 8-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
8-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide has a molecular weight of 451.49 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is sourced from PubChem (CID 66932277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).