methyl 2-[8-chloro-3-(4-fluorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate

C24H17ClF2N2O4 — CID 71506461

IUPACmethyl 2-[8-chloro-3-(4-fluorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate
SMILESCOC(=O)C(c1ccc(F)cc1)N1C(=O)c2ccc(Cl)cc2NC(=O)C1c1ccc(F)cc1
InChIInChI=1S/C24H17ClF2N2O4/c1-33-24(32)21(14-4-9-17(27)10-5-14)29-20(13-2-7-16(26)8-3-13)22(30)28-19-12-15(25)6-11-18(19)23(29)31/h2-12,20-21H,1H3,(H,28,30)
InChIKeyMDWSRYKEMKXQGX-UHFFFAOYSA-N
MW470.86 g/mol
LogP4.67
Rot. Bonds4

About methyl 2-[8-chloro-3-(4-fluorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate

methyl 2-[8-chloro-3-(4-fluorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate (PubChem CID 71506461) has the molecular formula C24H17ClF2N2O4 and a molecular weight of 470.86 g/mol. Its IUPAC name is methyl 2-[8-chloro-3-(4-fluorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[8-chloro-3-(4-fluorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate
PubChem CID71506461
Molecular FormulaC24H17ClF2N2O4
Molecular Weight470.86 g/mol
Exact Mass470.08
IUPAC Namemethyl 2-[8-chloro-3-(4-fluorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate
SMILESCOC(=O)C(c1ccc(F)cc1)N1C(=O)c2ccc(Cl)cc2NC(=O)C1c1ccc(F)cc1
InChIInChI=1S/C24H17ClF2N2O4/c1-33-24(32)21(14-4-9-17(27)10-5-14)29-20(13-2-7-16(26)8-3-13)22(30)28-19-12-15(25)6-11-18(19)23(29)31/h2-12,20-21H,1H3,(H,28,30)
InChIKeyMDWSRYKEMKXQGX-UHFFFAOYSA-N
XLogP4.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.86
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[8-chloro-3-(4-fluorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate with MolForge

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Related Compounds

methyl 2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate
CID 71506657
methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-8-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 71506656
2-[8-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid
CID 10278053
methyl 2-[7-chloro-3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetate
CID 70693374
methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 56837410
methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-8-[(4-chlorophenyl)methylamino]-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 56837411
2-[7-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetamide
CID 87716158
(3S)-7-acetyl-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 21060019
2-[7-tert-butyl-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
CID 22046768
2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 74940694
2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 10218786
2-[3-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 69153074

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-chloro-3-(4-fluorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate?
The IUPAC name of methyl 2-[8-chloro-3-(4-fluorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate (CID 71506461) is methyl 2-[8-chloro-3-(4-fluorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate.
What is the SMILES notation for methyl 2-[8-chloro-3-(4-fluorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate?
The canonical SMILES for methyl 2-[8-chloro-3-(4-fluorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate is COC(=O)C(c1ccc(F)cc1)N1C(=O)c2ccc(Cl)cc2NC(=O)C1c1ccc(F)cc1.
What is the InChIKey of methyl 2-[8-chloro-3-(4-fluorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate?
The InChIKey is MDWSRYKEMKXQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N2O4/c1-33-24(32)21(14-4-9-17(27)10-5-14)29-20(13-2-7-16(26)8-3-13)22(30)28-19-12-15(25)6-11-18(19)23(29)31/h2-12,20-21H,1H3,(H,28,30).
What are the key properties of methyl 2-[8-chloro-3-(4-fluorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate?
methyl 2-[8-chloro-3-(4-fluorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate has a molecular weight of 470.86 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-chloro-3-(4-fluorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-fluorophenyl)acetate is sourced from PubChem (CID 71506461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).