2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide

C31H32N4O8 — CID 162965451

IUPAC2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc4c(c3)NC(=O)CO4)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C31H32N4O8/c1-16(36)33-21-8-5-17-11-26(40-2)30(41-3)31(42-4)29(17)19-7-9-22(24(37)13-20(19)21)32-14-27(38)34-18-6-10-25-23(12-18)35-28(39)15-43-25/h6-7,9-13,21H,5,8,14-15H2,1-4H3,(H,32,37)(H,33,36)(H,34,38)(H,35,39)
InChIKeyWMLZFUUOBLLYMI-UHFFFAOYSA-N
MW588.62 g/mol
LogP3.24
Rot. Bonds8

About 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide (PubChem CID 162965451) has the molecular formula C31H32N4O8 and a molecular weight of 588.62 g/mol. Its IUPAC name is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide.

Molecular Properties

Compound Name2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
PubChem CID162965451
Molecular FormulaC31H32N4O8
Molecular Weight588.62 g/mol
Exact Mass588.22
IUPAC Name2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc4c(c3)NC(=O)CO4)c(=O)cc1C(NC(C)=O)CC2
InChIInChI=1S/C31H32N4O8/c1-16(36)33-21-8-5-17-11-26(40-2)30(41-3)31(42-4)29(17)19-7-9-22(24(37)13-20(19)21)32-14-27(38)34-18-6-10-25-23(12-18)35-28(39)15-43-25/h6-7,9-13,21H,5,8,14-15H2,1-4H3,(H,32,37)(H,33,36)(H,34,38)(H,35,39)
InChIKeyWMLZFUUOBLLYMI-UHFFFAOYSA-N
XLogP3.24
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.62
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide with MolForge

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Related Compounds

4-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]acetyl]amino]benzamide
CID 163088031
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(6-methoxy-3-pyridinyl)acetamide
CID 75492259
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(2-methoxyphenyl)acetamide
CID 163003801
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-propan-2-ylacetamide
CID 162892834
N-(4-acetamidophenyl)-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanamide
CID 75491855
N-[(7S)-10-(ethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 6992961
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)acetamide
CID 99998756
4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3,4,5-trimethoxyphenyl)butanamide
CID 163087972
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide
CID 75491391
N-[10-(2-fluoroethylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 23277207
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(7-methoxyquinolin-3-yl)acetamide
CID 163088412
3-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoic acid
CID 10366790

Frequently Asked Questions

What is the IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide?
The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide (CID 162965451) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide.
What is the SMILES notation for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide?
The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc4c(c3)NC(=O)CO4)c(=O)cc1C(NC(C)=O)CC2.
What is the InChIKey of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide?
The InChIKey is WMLZFUUOBLLYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O8/c1-16(36)33-21-8-5-17-11-26(40-2)30(41-3)31(42-4)29(17)19-7-9-22(24(37)13-20(19)21)32-14-27(38)34-18-6-10-25-23(12-18)35-28(39)15-43-25/h6-7,9-13,21H,5,8,14-15H2,1-4H3,(H,32,37)(H,33,36)(H,34,38)(H,35,39).
What are the key properties of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide?
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide has a molecular weight of 588.62 g/mol, XLogP of 3.24, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide is sourced from PubChem (CID 162965451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).