(2R)-N,4,4-trimethyl-2-[2-[8-methyl-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]pentanamide

C24H31F3N4O2 — CID 58135553

IUPAC(2R)-N,4,4-trimethyl-2-[2-[8-methyl-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]pentanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2cc(F)c(F)cc2F)n2c1CN(C)CCC2)CC(C)(C)C
InChIInChI=1S/C24H31F3N4O2/c1-24(2,3)12-14(23(33)28-4)9-20(32)21-19-13-30(5)7-6-8-31(19)22(29-21)15-10-17(26)18(27)11-16(15)25/h10-11,14H,6-9,12-13H2,1-5H3,(H,28,33)/t14-/m0/s1
InChIKeySUXOPXFZAAYULQ-AWEZNQCLSA-N
MW464.53 g/mol
LogP4.17
Rot. Bonds6

About (2R)-N,4,4-trimethyl-2-[2-[8-methyl-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]pentanamide

(2R)-N,4,4-trimethyl-2-[2-[8-methyl-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]pentanamide (PubChem CID 58135553) has the molecular formula C24H31F3N4O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is (2R)-N,4,4-trimethyl-2-[2-[8-methyl-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]pentanamide.

Molecular Properties

Compound Name(2R)-N,4,4-trimethyl-2-[2-[8-methyl-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]pentanamide
PubChem CID58135553
Molecular FormulaC24H31F3N4O2
Molecular Weight464.53 g/mol
Exact Mass464.24
IUPAC Name(2R)-N,4,4-trimethyl-2-[2-[8-methyl-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]pentanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2cc(F)c(F)cc2F)n2c1CN(C)CCC2)CC(C)(C)C
InChIInChI=1S/C24H31F3N4O2/c1-24(2,3)12-14(23(33)28-4)9-20(32)21-19-13-30(5)7-6-8-31(19)22(29-21)15-10-17(26)18(27)11-16(15)25/h10-11,14H,6-9,12-13H2,1-5H3,(H,28,33)/t14-/m0/s1
InChIKeySUXOPXFZAAYULQ-AWEZNQCLSA-N
XLogP4.17
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-N,4,4-trimethyl-2-[2-[8-methyl-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N,4,4-trimethyl-2-[2-[8-methyl-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]pentanamide?
The IUPAC name of (2R)-N,4,4-trimethyl-2-[2-[8-methyl-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]pentanamide (CID 58135553) is (2R)-N,4,4-trimethyl-2-[2-[8-methyl-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]pentanamide.
What is the SMILES notation for (2R)-N,4,4-trimethyl-2-[2-[8-methyl-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]pentanamide?
The canonical SMILES for (2R)-N,4,4-trimethyl-2-[2-[8-methyl-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]pentanamide is CNC(=O)[C@@H](CC(=O)c1nc(-c2cc(F)c(F)cc2F)n2c1CN(C)CCC2)CC(C)(C)C.
What is the InChIKey of (2R)-N,4,4-trimethyl-2-[2-[8-methyl-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]pentanamide?
The InChIKey is SUXOPXFZAAYULQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H31F3N4O2/c1-24(2,3)12-14(23(33)28-4)9-20(32)21-19-13-30(5)7-6-8-31(19)22(29-21)15-10-17(26)18(27)11-16(15)25/h10-11,14H,6-9,12-13H2,1-5H3,(H,28,33)/t14-/m0/s1.
What are the key properties of (2R)-N,4,4-trimethyl-2-[2-[8-methyl-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]pentanamide?
(2R)-N,4,4-trimethyl-2-[2-[8-methyl-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]pentanamide has a molecular weight of 464.53 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,4,4-trimethyl-2-[2-[8-methyl-3-(2,4,5-trifluorophenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]pentanamide is sourced from PubChem (CID 58135553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).