ethyl 2-[3-[7-[3-[3-[4-(3-aminopropyl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]propylamino]acetate

C38H38Cl2N4O6 — CID 167292861

IUPACethyl 2-[3-[7-[3-[3-[4-(3-aminopropyl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]propylamino]acetate
SMILESCCOC(=O)CNCCCN1C(=O)COc2cc(-c3cccc(-c4cccc(-c5ccc6c(c5)OCC(=O)N6CCCN)c4Cl)c3Cl)ccc21
InChIInChI=1S/C38H38Cl2N4O6/c1-2-48-36(47)21-42-16-6-18-44-31-14-12-25(20-33(31)50-23-35(44)46)27-8-4-10-29(38(27)40)28-9-3-7-26(37(28)39)24-11-13-30-32(19-24)49-22-34(45)43(30)17-5-15-41/h3-4,7-14,19-20,42H,2,5-6,15-18,21-23,41H2,1H3
InChIKeyYESRSMMXJLYEAH-UHFFFAOYSA-N
MW717.65 g/mol
LogP6.34
Rot. Bonds13

About ethyl 2-[3-[7-[3-[3-[4-(3-aminopropyl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]propylamino]acetate

ethyl 2-[3-[7-[3-[3-[4-(3-aminopropyl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]propylamino]acetate (PubChem CID 167292861) has the molecular formula C38H38Cl2N4O6 and a molecular weight of 717.65 g/mol. Its IUPAC name is ethyl 2-[3-[7-[3-[3-[4-(3-aminopropyl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[7-[3-[3-[4-(3-aminopropyl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]propylamino]acetate
PubChem CID167292861
Molecular FormulaC38H38Cl2N4O6
Molecular Weight717.65 g/mol
Exact Mass716.22
IUPAC Nameethyl 2-[3-[7-[3-[3-[4-(3-aminopropyl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]propylamino]acetate
SMILESCCOC(=O)CNCCCN1C(=O)COc2cc(-c3cccc(-c4cccc(-c5ccc6c(c5)OCC(=O)N6CCCN)c4Cl)c3Cl)ccc21
InChIInChI=1S/C38H38Cl2N4O6/c1-2-48-36(47)21-42-16-6-18-44-31-14-12-25(20-33(31)50-23-35(44)46)27-8-4-10-29(38(27)40)28-9-3-7-26(37(28)39)24-11-13-30-32(19-24)49-22-34(45)43(30)17-5-15-41/h3-4,7-14,19-20,42H,2,5-6,15-18,21-23,41H2,1H3
InChIKeyYESRSMMXJLYEAH-UHFFFAOYSA-N
XLogP6.34
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.65
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[3-[7-[3-[3-[4-(3-aminopropyl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]propylamino]acetate with MolForge

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Related Compounds

ethyl 2-[2-[7-[2-chloro-3-[2-chloro-3-[4-[2-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]-3-hydroxypropanoate
CID 167292809
(2S)-2-[2-[7-[3-[3-[4-[2-[[(1S)-1-carboxyethyl]amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]propanoic acid
CID 167292391
7-[2-chloro-3-[2-chloro-3-[3-oxo-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[2-[(5-oxopyrrolidin-2-yl)methylamino]ethyl]-1,4-benzoxazin-3-one
CID 167292853
4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one
CID 82142367
(2S)-2-[2-[7-[3-[3-[4-[2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]ethyl]-3-oxo-1,4-benzoxazin-7-yl]-2-methylphenyl]-2-methylphenyl]-3-oxo-1,4-benzoxazin-4-yl]ethylamino]-3-hydroxypropanoic acid
CID 167292474
4-(1-acetylpiperidin-4-yl)-7-[3-[3-[4-(1-acetylpiperidin-4-yl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-1,4-benzoxazin-3-one
CID 167292505
methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 43378369
ethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 51045402
7-[2-chloro-3-[2-chloro-3-[4-[(2R)-2-methylhexyl]-3-oxo-1,4-benzoxazin-7-yl]phenyl]phenyl]-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one
CID 167292452
7-amino-4-(2-methylsulfonylethyl)-1,4-benzoxazin-3-one
CID 62988238
4-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N,N-dimethylbutanamide
CID 62988067
7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one
CID 55154456

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[7-[3-[3-[4-(3-aminopropyl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]propylamino]acetate?
The IUPAC name of ethyl 2-[3-[7-[3-[3-[4-(3-aminopropyl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]propylamino]acetate (CID 167292861) is ethyl 2-[3-[7-[3-[3-[4-(3-aminopropyl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]propylamino]acetate.
What is the SMILES notation for ethyl 2-[3-[7-[3-[3-[4-(3-aminopropyl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]propylamino]acetate?
The canonical SMILES for ethyl 2-[3-[7-[3-[3-[4-(3-aminopropyl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]propylamino]acetate is CCOC(=O)CNCCCN1C(=O)COc2cc(-c3cccc(-c4cccc(-c5ccc6c(c5)OCC(=O)N6CCCN)c4Cl)c3Cl)ccc21.
What is the InChIKey of ethyl 2-[3-[7-[3-[3-[4-(3-aminopropyl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]propylamino]acetate?
The InChIKey is YESRSMMXJLYEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38Cl2N4O6/c1-2-48-36(47)21-42-16-6-18-44-31-14-12-25(20-33(31)50-23-35(44)46)27-8-4-10-29(38(27)40)28-9-3-7-26(37(28)39)24-11-13-30-32(19-24)49-22-34(45)43(30)17-5-15-41/h3-4,7-14,19-20,42H,2,5-6,15-18,21-23,41H2,1H3.
What are the key properties of ethyl 2-[3-[7-[3-[3-[4-(3-aminopropyl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]propylamino]acetate?
ethyl 2-[3-[7-[3-[3-[4-(3-aminopropyl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]propylamino]acetate has a molecular weight of 717.65 g/mol, XLogP of 6.34, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[7-[3-[3-[4-(3-aminopropyl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3-oxo-1,4-benzoxazin-4-yl]propylamino]acetate is sourced from PubChem (CID 167292861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).