N-[(2S)-1-amino-3,3-dimethyl-1-oxopentan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

C22H31N5O2 — CID 68830327

IUPACN-[(2S)-1-amino-3,3-dimethyl-1-oxopentan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCCC(C)(C)[C@H](NC(=O)c1nc(-c2ccccc2)n2c1CN(C)CCC2)C(N)=O
InChIInChI=1S/C22H31N5O2/c1-5-22(2,3)18(19(23)28)25-21(29)17-16-14-26(4)12-9-13-27(16)20(24-17)15-10-7-6-8-11-15/h6-8,10-11,18H,5,9,12-14H2,1-4H3,(H2,23,28)(H,25,29)/t18-/m1/s1
InChIKeyNZOIMHFJEUCHDG-GOSISDBHSA-N
MW397.52 g/mol
LogP2.41
Rot. Bonds6

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

N-[(2S)-1-amino-3,3-dimethyl-1-oxopentan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (PubChem CID 68830327) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(2S)-1-amino-3,3-dimethyl-1-oxopentan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3,3-dimethyl-1-oxopentan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
PubChem CID68830327
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-[(2S)-1-amino-3,3-dimethyl-1-oxopentan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
SMILESCCC(C)(C)[C@H](NC(=O)c1nc(-c2ccccc2)n2c1CN(C)CCC2)C(N)=O
InChIInChI=1S/C22H31N5O2/c1-5-22(2,3)18(19(23)28)25-21(29)17-16-14-26(4)12-9-13-27(16)20(24-17)15-10-7-6-8-11-15/h6-8,10-11,18H,5,9,12-14H2,1-4H3,(H2,23,28)(H,25,29)/t18-/m1/s1
InChIKeyNZOIMHFJEUCHDG-GOSISDBHSA-N
XLogP2.41
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-amino-3,3-dimethyl-1-oxopentan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxopentan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxopentan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (CID 68830327) is N-[(2S)-1-amino-3,3-dimethyl-1-oxopentan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3,3-dimethyl-1-oxopentan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3,3-dimethyl-1-oxopentan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is CCC(C)(C)[C@H](NC(=O)c1nc(-c2ccccc2)n2c1CN(C)CCC2)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3,3-dimethyl-1-oxopentan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
The InChIKey is NZOIMHFJEUCHDG-GOSISDBHSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-5-22(2,3)18(19(23)28)25-21(29)17-16-14-26(4)12-9-13-27(16)20(24-17)15-10-7-6-8-11-15/h6-8,10-11,18H,5,9,12-14H2,1-4H3,(H2,23,28)(H,25,29)/t18-/m1/s1.
What are the key properties of N-[(2S)-1-amino-3,3-dimethyl-1-oxopentan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?
N-[(2S)-1-amino-3,3-dimethyl-1-oxopentan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3,3-dimethyl-1-oxopentan-2-yl]-8-methyl-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is sourced from PubChem (CID 68830327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).