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

C21H23F3N4O2 — CID 143837087

IUPAC3-amino-1-(1-amino-7-methoxy-2-methylidene-3,5-dihydro-1,4-benzodiazepin-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESC=C1CN(C(=O)CC(N)Cc2cc(F)c(F)cc2F)Cc2cc(OC)ccc2N1N
InChIInChI=1S/C21H23F3N4O2/c1-12-10-27(11-14-6-16(30-2)3-4-20(14)28(12)26)21(29)8-15(25)5-13-7-18(23)19(24)9-17(13)22/h3-4,6-7,9,15H,1,5,8,10-11,25-26H2,2H3
InChIKeyAMAIVIJHDMEOPI-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.61
Rot. Bonds5

About 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

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 (PubChem CID 143837087) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-amino-1-(1-amino-7-methoxy-2-methylidene-3,5-dihydro-1,4-benzodiazepin-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID143837087
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name3-amino-1-(1-amino-7-methoxy-2-methylidene-3,5-dihydro-1,4-benzodiazepin-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESC=C1CN(C(=O)CC(N)Cc2cc(F)c(F)cc2F)Cc2cc(OC)ccc2N1N
InChIInChI=1S/C21H23F3N4O2/c1-12-10-27(11-14-6-16(30-2)3-4-20(14)28(12)26)21(29)8-15(25)5-13-7-18(23)19(24)9-17(13)22/h3-4,6-7,9,15H,1,5,8,10-11,25-26H2,2H3
InChIKeyAMAIVIJHDMEOPI-UHFFFAOYSA-N
XLogP2.61
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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
(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
4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
(3R)-3-amino-1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 87722832
(3R)-3-amino-1-[1-(4-methoxyphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 44515257
(1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 69029163
(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
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-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44571851
N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]acetamide
CID 24754171

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CN(C(=O)CC(N)Cc2cc(F)c(F)cc2F)Cc2cc(OC)ccc2N1N.
What is the InChIKey of 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?
The InChIKey is AMAIVIJHDMEOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-12-10-27(11-14-6-16(30-2)3-4-20(14)28(12)26)21(29)8-15(25)5-13-7-18(23)19(24)9-17(13)22/h3-4,6-7,9,15H,1,5,8,10-11,25-26H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 420.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143837087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).