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

C24H32F2N4O2 — CID 58135567

IUPAC(2S)-2-[2-[3-(2,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,N,3,3-tetramethylbutanamide
SMILESCN1CCCn2c(-c3ccc(F)cc3F)nc(C(=O)C[C@H](C(=O)N(C)C)C(C)(C)C)c2C1
InChIInChI=1S/C24H32F2N4O2/c1-24(2,3)17(23(32)28(4)5)13-20(31)21-19-14-29(6)10-7-11-30(19)22(27-21)16-9-8-15(25)12-18(16)26/h8-9,12,17H,7,10-11,13-14H2,1-6H3/t17-/m1/s1
InChIKeyNQBYUJHILYUXGK-QGZVFWFLSA-N
MW446.54 g/mol
LogP3.99
Rot. Bonds5

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

(2S)-2-[2-[3-(2,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,N,3,3-tetramethylbutanamide (PubChem CID 58135567) has the molecular formula C24H32F2N4O2 and a molecular weight of 446.54 g/mol. Its IUPAC name is (2S)-2-[2-[3-(2,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,N,3,3-tetramethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[2-[3-(2,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,N,3,3-tetramethylbutanamide
PubChem CID58135567
Molecular FormulaC24H32F2N4O2
Molecular Weight446.54 g/mol
Exact Mass446.25
IUPAC Name(2S)-2-[2-[3-(2,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,N,3,3-tetramethylbutanamide
SMILESCN1CCCn2c(-c3ccc(F)cc3F)nc(C(=O)C[C@H](C(=O)N(C)C)C(C)(C)C)c2C1
InChIInChI=1S/C24H32F2N4O2/c1-24(2,3)17(23(32)28(4)5)13-20(31)21-19-14-29(6)10-7-11-30(19)22(27-21)16-9-8-15(25)12-18(16)26/h8-9,12,17H,7,10-11,13-14H2,1-6H3/t17-/m1/s1
InChIKeyNQBYUJHILYUXGK-QGZVFWFLSA-N
XLogP3.99
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-(2,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,N,3,3-tetramethylbutanamide?
The IUPAC name of (2S)-2-[2-[3-(2,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,N,3,3-tetramethylbutanamide (CID 58135567) is (2S)-2-[2-[3-(2,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,N,3,3-tetramethylbutanamide.
What is the SMILES notation for (2S)-2-[2-[3-(2,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,N,3,3-tetramethylbutanamide?
The canonical SMILES for (2S)-2-[2-[3-(2,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,N,3,3-tetramethylbutanamide is CN1CCCn2c(-c3ccc(F)cc3F)nc(C(=O)C[C@H](C(=O)N(C)C)C(C)(C)C)c2C1.
What is the InChIKey of (2S)-2-[2-[3-(2,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,N,3,3-tetramethylbutanamide?
The InChIKey is NQBYUJHILYUXGK-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H32F2N4O2/c1-24(2,3)17(23(32)28(4)5)13-20(31)21-19-14-29(6)10-7-11-30(19)22(27-21)16-9-8-15(25)12-18(16)26/h8-9,12,17H,7,10-11,13-14H2,1-6H3/t17-/m1/s1.
What are the key properties of (2S)-2-[2-[3-(2,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,N,3,3-tetramethylbutanamide?
(2S)-2-[2-[3-(2,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,N,3,3-tetramethylbutanamide has a molecular weight of 446.54 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-(2,4-difluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,N,3,3-tetramethylbutanamide is sourced from PubChem (CID 58135567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).