[7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate

C20H16ClF3N2O3 — CID 154107882

IUPAC[7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate
SMILESCCC(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C20H16ClF3N2O3/c1-2-16(27)29-18-19(28)26(11-20(22,23)24)15-9-8-13(21)10-14(15)17(25-18)12-6-4-3-5-7-12/h3-10,18H,2,11H2,1H3
InChIKeyKRXKCSFTYMOOFI-UHFFFAOYSA-N
MW424.81 g/mol
LogP4.37
Rot. Bonds4

About [7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate

[7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate (PubChem CID 154107882) has the molecular formula C20H16ClF3N2O3 and a molecular weight of 424.81 g/mol. Its IUPAC name is [7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate.

Molecular Properties

Compound Name[7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate
PubChem CID154107882
Molecular FormulaC20H16ClF3N2O3
Molecular Weight424.81 g/mol
Exact Mass424.08
IUPAC Name[7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate
SMILESCCC(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C20H16ClF3N2O3/c1-2-16(27)29-18-19(28)26(11-20(22,23)24)15-9-8-13(21)10-14(15)17(25-18)12-6-4-3-5-7-12/h3-10,18H,2,11H2,1H3
InChIKeyKRXKCSFTYMOOFI-UHFFFAOYSA-N
XLogP4.37
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate with MolForge

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Related Compounds

(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate
CID 14643241
[(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 40536221
3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid
CID 169181156
ethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate
CID 169180921
2-[(3S)-7-chloro-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 169181208
[7-chloro-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] 4-methylbenzenesulfonate
CID 23332569
7-chloro-1-(2-cyclopropylethyl)-3-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 23332681
[2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] 4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
CID 11410717
3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
CID 23332722
7-chloro-1-methyl-5-phenyl-3-propyl-3H-1,4-benzodiazepin-2-one
CID 11823602
3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 167076834
N-(5-chloro-2-methoxyphenyl)-2-[(3R)-7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide
CID 92660870

Frequently Asked Questions

What is the IUPAC name of [7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate?
The IUPAC name of [7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate (CID 154107882) is [7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate.
What is the SMILES notation for [7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate?
The canonical SMILES for [7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate is CCC(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(F)(F)F)C1=O.
What is the InChIKey of [7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate?
The InChIKey is KRXKCSFTYMOOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O3/c1-2-16(27)29-18-19(28)26(11-20(22,23)24)15-9-8-13(21)10-14(15)17(25-18)12-6-4-3-5-7-12/h3-10,18H,2,11H2,1H3.
What are the key properties of [7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate?
[7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate has a molecular weight of 424.81 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate is sourced from PubChem (CID 154107882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).