4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydropyrido[4,3-e][1,4]diazepin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

C25H18ClF3N4O4 — CID 22632479

IUPAC4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydropyrido[4,3-e][1,4]diazepin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3cnccc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H17ClN4O2.C2HF3O2/c24-20-7-5-18(6-8-20)23(30)27-14-19-12-26-10-9-21(19)28(22(29)15-27)13-17-3-1-16(11-25)2-4-17;3-2(4,5)1(6)7/h1-10,12H,13-15H2;(H,6,7)
InChIKeyFZVSBFPAKQYFQI-UHFFFAOYSA-N
MW530.89 g/mol
LogP4.43
Rot. Bonds3

About 4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydropyrido[4,3-e][1,4]diazepin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydropyrido[4,3-e][1,4]diazepin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 22632479) has the molecular formula C25H18ClF3N4O4 and a molecular weight of 530.89 g/mol. Its IUPAC name is 4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydropyrido[4,3-e][1,4]diazepin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydropyrido[4,3-e][1,4]diazepin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID22632479
Molecular FormulaC25H18ClF3N4O4
Molecular Weight530.89 g/mol
Exact Mass530.10
IUPAC Name4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydropyrido[4,3-e][1,4]diazepin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3cnccc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H17ClN4O2.C2HF3O2/c24-20-7-5-18(6-8-20)23(30)27-14-19-12-26-10-9-21(19)28(22(29)15-27)13-17-3-1-16(11-25)2-4-17;3-2(4,5)1(6)7/h1-10,12H,13-15H2;(H,6,7)
InChIKeyFZVSBFPAKQYFQI-UHFFFAOYSA-N
XLogP4.43
TPSA114.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.89
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorobenzoyl)-1-(isoquinolin-7-ylmethyl)-3,5-dihydro-1,4-benzodiazepin-2-one
CID 22632594
7-chloro-4-(4-chlorobenzoyl)-1-[(4-piperidin-4-yloxyphenyl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid
CID 22632495
4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carboximidoyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid
CID 22632603
4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-8-[(4-propan-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 22632632
3-[4-(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-7-yl]propanoic acid
CID 59103910
4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide
CID 22632344
4,4-bis(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-ium-7-carbonitrile
CID 22632350
4-(4-chlorobenzoyl)-7-(4,5-dihydro-1H-imidazol-2-yl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
CID 22632524
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
4-(4-chlorobenzoyl)-1-[[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one
CID 22632368
4-(4-chlorobenzoyl)-1-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid
CID 22632500
4-(piperazine-1-carbonyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 22467982

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydropyrido[4,3-e][1,4]diazepin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydropyrido[4,3-e][1,4]diazepin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 22632479) is 4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydropyrido[4,3-e][1,4]diazepin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydropyrido[4,3-e][1,4]diazepin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydropyrido[4,3-e][1,4]diazepin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3cnccc32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydropyrido[4,3-e][1,4]diazepin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is FZVSBFPAKQYFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O2.C2HF3O2/c24-20-7-5-18(6-8-20)23(30)27-14-19-12-26-10-9-21(19)28(22(29)15-27)13-17-3-1-16(11-25)2-4-17;3-2(4,5)1(6)7/h1-10,12H,13-15H2;(H,6,7).
What are the key properties of 4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydropyrido[4,3-e][1,4]diazepin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydropyrido[4,3-e][1,4]diazepin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 530.89 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydropyrido[4,3-e][1,4]diazepin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22632479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).