3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one

C23H24N4O — CID 126654251

IUPAC3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one
SMILESCc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2CC(=O)C(C)(C)C
InChIInChI=1S/C23H24N4O/c1-15-25-26-22-18(14-20(28)23(2,3)4)24-21(16-10-6-5-7-11-16)17-12-8-9-13-19(17)27(15)22/h5-13,18H,14H2,1-4H3/t18-/m0/s1
InChIKeyLDAGSEYXYGZKGU-SFHVURJKSA-N
MW372.47 g/mol
LogP4.47
Rot. Bonds3

About 3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one

3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one (PubChem CID 126654251) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one
PubChem CID126654251
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one
SMILESCc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2CC(=O)C(C)(C)C
InChIInChI=1S/C23H24N4O/c1-15-25-26-22-18(14-20(28)23(2,3)4)24-21(16-10-6-5-7-11-16)17-12-8-9-13-19(17)27(15)22/h5-13,18H,14H2,1-4H3/t18-/m0/s1
InChIKeyLDAGSEYXYGZKGU-SFHVURJKSA-N
XLogP4.47
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one
CID 126654255
ethane;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propan-2-one
CID 145262073
2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one
CID 158135665
N-(1,3-benzodioxol-5-yl)-2-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)acetamide
CID 52934129
N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 90367987
N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide
CID 52933165
2-phenylethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52934809
[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate
CID 123974182
2-[(4S)-1,8-dimethyl-6-(4-phenylsulfanylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 170210442
(4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52934122
1-(3-methylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea
CID 67898930
2-(4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl)acetic acid
CID 149476718

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one (CID 126654251) is 3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one is Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2CC(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one?
The InChIKey is LDAGSEYXYGZKGU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24N4O/c1-15-25-26-22-18(14-20(28)23(2,3)4)24-21(16-10-6-5-7-11-16)17-12-8-9-13-19(17)27(15)22/h5-13,18H,14H2,1-4H3/t18-/m0/s1.
What are the key properties of 3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one?
3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one has a molecular weight of 372.47 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one is sourced from PubChem (CID 126654251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).