(3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

C20H21F3N3O2+ — CID 143837021

IUPAC(3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESC[N+]1=C(O)CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2ccccc21
InChIInChI=1S/C20H20F3N3O2/c1-25-18-5-3-2-4-12(18)10-26(11-20(25)28)19(27)8-14(24)6-13-7-16(22)17(23)9-15(13)21/h2-5,7,9,14H,6,8,10-11,24H2,1H3/p+1/t14-/m1/s1
InChIKeyOSEAQOZXKXDBHN-CQSZACIVSA-O
MW392.40 g/mol
LogP2.64
Rot. Bonds4

About (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 143837021) has the molecular formula C20H21F3N3O2+ and a molecular weight of 392.40 g/mol. Its IUPAC name is (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID143837021
Molecular FormulaC20H21F3N3O2+
Molecular Weight392.40 g/mol
Exact Mass392.16
IUPAC Name(3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESC[N+]1=C(O)CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2ccccc21
InChIInChI=1S/C20H20F3N3O2/c1-25-18-5-3-2-4-12(18)10-26(11-20(25)28)19(27)8-14(24)6-13-7-16(22)17(23)9-15(13)21/h2-5,7,9,14H,6,8,10-11,24H2,1H3/p+1/t14-/m1/s1
InChIKeyOSEAQOZXKXDBHN-CQSZACIVSA-O
XLogP2.64
TPSA69.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-methyl-3,5-dihydro-1,4-benzodiazepin-2-one
CID 68638387
4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-ethyl-8-fluoro-3,5-dihydro-1,4-benzodiazepin-2-one
CID 74936189
2-[4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 74935673
(3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 25154806
3-amino-1-(1-amino-7-methoxy-2-methylidene-3,5-dihydro-1,4-benzodiazepin-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 143837087
4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70695073
3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854299
(3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44571851
(3R)-3-amino-1-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70693039
(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(3-methylbutyl)-3,5-dihydro-1,4-benzodiazepin-2-olate
CID 143837046
(3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24859725

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (CID 143837021) is (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is C[N+]1=C(O)CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2ccccc21.
What is the InChIKey of (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is OSEAQOZXKXDBHN-CQSZACIVSA-O. The full InChI is InChI=1S/C20H20F3N3O2/c1-25-18-5-3-2-4-12(18)10-26(11-20(25)28)19(27)8-14(24)6-13-7-16(22)17(23)9-15(13)21/h2-5,7,9,14H,6,8,10-11,24H2,1H3/p+1/t14-/m1/s1.
What are the key properties of (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 392.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 143837021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).