(2S)-2-[2-[3-(3,4-difluorophenyl)-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide

C25H34F2N4O2 — CID 58054272

IUPAC(2S)-2-[2-[3-(3,4-difluorophenyl)-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCCN1Cc2c(C(=O)C[C@H](C(=O)NC)C(C)(C)C)nc(-c3ccc(F)c(F)c3)n2CC(C)C1
InChIInChI=1S/C25H34F2N4O2/c1-7-30-12-15(2)13-31-20(14-30)22(21(32)11-17(24(33)28-6)25(3,4)5)29-23(31)16-8-9-18(26)19(27)10-16/h8-10,15,17H,7,11-14H2,1-6H3,(H,28,33)/t15?,17-/m1/s1
InChIKeyNXWIGQAAGNPGGE-OMOCHNIRSA-N
MW460.57 g/mol
LogP4.28
Rot. Bonds6

About (2S)-2-[2-[3-(3,4-difluorophenyl)-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide

(2S)-2-[2-[3-(3,4-difluorophenyl)-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (PubChem CID 58054272) has the molecular formula C25H34F2N4O2 and a molecular weight of 460.57 g/mol. Its IUPAC name is (2S)-2-[2-[3-(3,4-difluorophenyl)-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[2-[3-(3,4-difluorophenyl)-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
PubChem CID58054272
Molecular FormulaC25H34F2N4O2
Molecular Weight460.57 g/mol
Exact Mass460.26
IUPAC Name(2S)-2-[2-[3-(3,4-difluorophenyl)-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCCN1Cc2c(C(=O)C[C@H](C(=O)NC)C(C)(C)C)nc(-c3ccc(F)c(F)c3)n2CC(C)C1
InChIInChI=1S/C25H34F2N4O2/c1-7-30-12-15(2)13-31-20(14-30)22(21(32)11-17(24(33)28-6)25(3,4)5)29-23(31)16-8-9-18(26)19(27)10-16/h8-10,15,17H,7,11-14H2,1-6H3,(H,28,33)/t15?,17-/m1/s1
InChIKeyNXWIGQAAGNPGGE-OMOCHNIRSA-N
XLogP4.28
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-(3,4-difluorophenyl)-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The IUPAC name of (2S)-2-[2-[3-(3,4-difluorophenyl)-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (CID 58054272) is (2S)-2-[2-[3-(3,4-difluorophenyl)-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for (2S)-2-[2-[3-(3,4-difluorophenyl)-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The canonical SMILES for (2S)-2-[2-[3-(3,4-difluorophenyl)-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is CCN1Cc2c(C(=O)C[C@H](C(=O)NC)C(C)(C)C)nc(-c3ccc(F)c(F)c3)n2CC(C)C1.
What is the InChIKey of (2S)-2-[2-[3-(3,4-difluorophenyl)-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The InChIKey is NXWIGQAAGNPGGE-OMOCHNIRSA-N. The full InChI is InChI=1S/C25H34F2N4O2/c1-7-30-12-15(2)13-31-20(14-30)22(21(32)11-17(24(33)28-6)25(3,4)5)29-23(31)16-8-9-18(26)19(27)10-16/h8-10,15,17H,7,11-14H2,1-6H3,(H,28,33)/t15?,17-/m1/s1.
What are the key properties of (2S)-2-[2-[3-(3,4-difluorophenyl)-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
(2S)-2-[2-[3-(3,4-difluorophenyl)-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide has a molecular weight of 460.57 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-(3,4-difluorophenyl)-8-ethyl-6-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 58054272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).