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

C42H40Cl2N4O6 — CID 167292505

IUPAC4-(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
SMILESCC(=O)N1CCC(N2C(=O)COc3cc(-c4cccc(-c5cccc(-c6ccc7c(c6)OCC(=O)N7C6CCN(C(C)=O)CC6)c5Cl)c4Cl)ccc32)CC1
InChIInChI=1S/C42H40Cl2N4O6/c1-25(49)45-17-13-29(14-18-45)47-35-11-9-27(21-37(35)53-23-39(47)51)31-5-3-7-33(41(31)43)34-8-4-6-32(42(34)44)28-10-12-36-38(22-28)54-24-40(52)48(36)30-15-19-46(20-16-30)26(2)50/h3-12,21-22,29-30H,13-20,23-24H2,1-2H3
InChIKeyKXKHFQQMQLXQQP-UHFFFAOYSA-N
MW767.71 g/mol
LogP7.47
Rot. Bonds5

About 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

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 (PubChem CID 167292505) has the molecular formula C42H40Cl2N4O6 and a molecular weight of 767.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID167292505
Molecular FormulaC42H40Cl2N4O6
Molecular Weight767.71 g/mol
Exact Mass766.23
IUPAC Name4-(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
SMILESCC(=O)N1CCC(N2C(=O)COc3cc(-c4cccc(-c5cccc(-c6ccc7c(c6)OCC(=O)N7C6CCN(C(C)=O)CC6)c5Cl)c4Cl)ccc32)CC1
InChIInChI=1S/C42H40Cl2N4O6/c1-25(49)45-17-13-29(14-18-45)47-35-11-9-27(21-37(35)53-23-39(47)51)31-5-3-7-33(41(31)43)34-8-4-6-32(42(34)44)28-10-12-36-38(22-28)54-24-40(52)48(36)30-15-19-46(20-16-30)26(2)50/h3-12,21-22,29-30H,13-20,23-24H2,1-2H3
InChIKeyKXKHFQQMQLXQQP-UHFFFAOYSA-N
XLogP7.47
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.71
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
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
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
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
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
(5R)-3-(4-cyclopropyl-3-oxo-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 58746333
N-(3-chlorophenyl)-4-(2,4-dioxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
CID 121156730
3-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)azetidine-1-carboxylic acid
CID 174930741
3-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 121156516
6-(1-acetylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 113082569
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 156740410
(6S)-9-acetyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 75529006

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC(N2C(=O)COc3cc(-c4cccc(-c5cccc(-c6ccc7c(c6)OCC(=O)N7C6CCN(C(C)=O)CC6)c5Cl)c4Cl)ccc32)CC1.
What is the InChIKey of 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?
The InChIKey is KXKHFQQMQLXQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40Cl2N4O6/c1-25(49)45-17-13-29(14-18-45)47-35-11-9-27(21-37(35)53-23-39(47)51)31-5-3-7-33(41(31)43)34-8-4-6-32(42(34)44)28-10-12-36-38(22-28)54-24-40(52)48(36)30-15-19-46(20-16-30)26(2)50/h3-12,21-22,29-30H,13-20,23-24H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 767.71 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167292505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).