ethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate

C22H22FN3O4 — CID 53060949

IUPACethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCCOC(=O)CC1=CC(=O)N(CC(=O)Nc2ccc(C)cc2F)c2ccccc2N1
InChIInChI=1S/C22H22FN3O4/c1-3-30-22(29)12-15-11-21(28)26(19-7-5-4-6-18(19)24-15)13-20(27)25-17-9-8-14(2)10-16(17)23/h4-11,24H,3,12-13H2,1-2H3,(H,25,27)
InChIKeyKBNZRYWIQUPVHI-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.37
Rot. Bonds6

About ethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate

ethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (PubChem CID 53060949) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is ethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
PubChem CID53060949
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Nameethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCCOC(=O)CC1=CC(=O)N(CC(=O)Nc2ccc(C)cc2F)c2ccccc2N1
InChIInChI=1S/C22H22FN3O4/c1-3-30-22(29)12-15-11-21(28)26(19-7-5-4-6-18(19)24-15)13-20(27)25-17-9-8-14(2)10-16(17)23/h4-11,24H,3,12-13H2,1-2H3,(H,25,27)
InChIKeyKBNZRYWIQUPVHI-UHFFFAOYSA-N
XLogP3.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060836
ethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 93065338
ethyl 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060843
methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
CID 53033443
ethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060872
methyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060785
methyl 2-[2-oxo-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060794
methyl 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 50770471
methyl 2-[1-[2-(3-bromoanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 50770560
methyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
CID 46297483
methyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53002966
ethyl 2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061062

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (CID 53060949) is ethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is CCOC(=O)CC1=CC(=O)N(CC(=O)Nc2ccc(C)cc2F)c2ccccc2N1.
What is the InChIKey of ethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The InChIKey is KBNZRYWIQUPVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-3-30-22(29)12-15-11-21(28)26(19-7-5-4-6-18(19)24-15)13-20(27)25-17-9-8-14(2)10-16(17)23/h4-11,24H,3,12-13H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
ethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate has a molecular weight of 411.43 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 53060949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).