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

C42H42Cl2N6O6 — CID 167292853

IUPAC7-[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
SMILESO=C1CCC(CNCCN2C(=O)COc3cc(-c4cccc(-c5cccc(-c6ccc7c(c6)OCC(=O)N7CCNCC6CCC(=O)N6)c5Cl)c4Cl)ccc32)N1
InChIInChI=1S/C42H42Cl2N6O6/c43-41-29(25-7-11-33-35(19-25)55-23-39(53)49(33)17-15-45-21-27-9-13-37(51)47-27)3-1-5-31(41)32-6-2-4-30(42(32)44)26-8-12-34-36(20-26)56-24-40(54)50(34)18-16-46-22-28-10-14-38(52)48-28/h1-8,11-12,19-20,27-28,45-46H,9-10,13-18,21-24H2,(H,47,51)(H,48,52)
InChIKeyTVVVYNCIAKJUFW-UHFFFAOYSA-N
MW797.74 g/mol
LogP5.18
Rot. Bonds13

About 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

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 (PubChem CID 167292853) has the molecular formula C42H42Cl2N6O6 and a molecular weight of 797.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID167292853
Molecular FormulaC42H42Cl2N6O6
Molecular Weight797.74 g/mol
Exact Mass796.25
IUPAC Name7-[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
SMILESO=C1CCC(CNCCN2C(=O)COc3cc(-c4cccc(-c5cccc(-c6ccc7c(c6)OCC(=O)N7CCNCC6CCC(=O)N6)c5Cl)c4Cl)ccc32)N1
InChIInChI=1S/C42H42Cl2N6O6/c43-41-29(25-7-11-33-35(19-25)55-23-39(53)49(33)17-15-45-21-27-9-13-37(51)47-27)3-1-5-31(41)32-6-2-4-30(42(32)44)26-8-12-34-36(20-26)56-24-40(54)50(34)18-16-46-22-28-10-14-38(52)48-28/h1-8,11-12,19-20,27-28,45-46H,9-10,13-18,21-24H2,(H,47,51)(H,48,52)
InChIKeyTVVVYNCIAKJUFW-UHFFFAOYSA-N
XLogP5.18
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.74
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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
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
(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 142459820
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]amino]methyl]pyrrolidin-2-one
CID 167286503
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
(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
2-[2-[[(2R)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
CID 171854654
8-[2-chloro-3-[2-chloro-3-[1-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]indol-6-yl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166516240
6-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 170696712
8-[3-[2-chloro-3-[4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 168723367
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[2-(1,2,4-triazol-4-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166516339

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCC(CNCCN2C(=O)COc3cc(-c4cccc(-c5cccc(-c6ccc7c(c6)OCC(=O)N7CCNCC6CCC(=O)N6)c5Cl)c4Cl)ccc32)N1.
What is the InChIKey of 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?
The InChIKey is TVVVYNCIAKJUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42Cl2N6O6/c43-41-29(25-7-11-33-35(19-25)55-23-39(53)49(33)17-15-45-21-27-9-13-37(51)47-27)3-1-5-31(41)32-6-2-4-30(42(32)44)26-8-12-34-36(20-26)56-24-40(54)50(34)18-16-46-22-28-10-14-38(52)48-28/h1-8,11-12,19-20,27-28,45-46H,9-10,13-18,21-24H2,(H,47,51)(H,48,52).
What are the key properties of 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?
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 has a molecular weight of 797.74 g/mol, XLogP of 5.18, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167292853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).