3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea

C25H31BrN2O6 — CID 50943315

IUPAC3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H]1CCc2c(Br)c(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
InChIInChI=1S/C25H31BrN2O6/c1-7-28(8-2)25(30)27-17-11-9-15-20(14-10-12-19(31-3)18(29)13-16(14)17)22(32-4)24(34-6)23(33-5)21(15)26/h10,12-13,17H,7-9,11H2,1-6H3,(H,27,30)/t17-/m0/s1
InChIKeyHHNXLEAGNHICCJ-KRWDZBQOSA-N
MW535.44 g/mol
LogP4.55
Rot. Bonds7

About 3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea

3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea (PubChem CID 50943315) has the molecular formula C25H31BrN2O6 and a molecular weight of 535.44 g/mol. Its IUPAC name is 3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea
PubChem CID50943315
Molecular FormulaC25H31BrN2O6
Molecular Weight535.44 g/mol
Exact Mass534.14
IUPAC Name3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)N[C@H]1CCc2c(Br)c(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
InChIInChI=1S/C25H31BrN2O6/c1-7-28(8-2)25(30)27-17-11-9-15-20(14-10-12-19(31-3)18(29)13-16(14)17)22(32-4)24(34-6)23(33-5)21(15)26/h10,12-13,17H,7-9,11H2,1-6H3,(H,27,30)/t17-/m0/s1
InChIKeyHHNXLEAGNHICCJ-KRWDZBQOSA-N
XLogP4.55
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea with MolForge

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Related Compounds

1-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-cyclohexylthiourea
CID 50943472
N-[(7S)-4-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 53248963
3-[(7S)-4-chloro-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea
CID 162673230
N-[(7S)-4-amino-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 50943541
N-[(7S)-4-fluoro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 50943468
ethyl N-[[(7S)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl]carbamate
CID 11329520
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2,4,6-trimethylbenzamide
CID 50943237
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]pyridine-4-carboxamide
CID 50943703
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclohexanecarboxamide
CID 90665426
N-[(7S)-4-chloro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-phenoxyacetamide
CID 50943788
[(7R)-7-acetamido-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-4-yl]methyl 4-chlorobutanoate
CID 58715627
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea?
The IUPAC name of 3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea (CID 50943315) is 3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea?
The canonical SMILES for 3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea is CCN(CC)C(=O)N[C@H]1CCc2c(Br)c(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21.
What is the InChIKey of 3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea?
The InChIKey is HHNXLEAGNHICCJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31BrN2O6/c1-7-28(8-2)25(30)27-17-11-9-15-20(14-10-12-19(31-3)18(29)13-16(14)17)22(32-4)24(34-6)23(33-5)21(15)26/h10,12-13,17H,7-9,11H2,1-6H3,(H,27,30)/t17-/m0/s1.
What are the key properties of 3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea?
3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea has a molecular weight of 535.44 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-4-bromo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-1,1-diethylurea is sourced from PubChem (CID 50943315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).