N-[3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4-fluorophenyl]-1,3-benzodioxole-5-carboxamide

C24H17ClFN3O6 — CID 35098411

IUPACN-[3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4-fluorophenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C24H17ClFN3O6/c25-14-2-6-19-18(8-14)29(23(31)11-33-19)10-22(30)28-17-9-15(3-4-16(17)26)27-24(32)13-1-5-20-21(7-13)35-12-34-20/h1-9H,10-12H2,(H,27,32)(H,28,30)
InChIKeyKSGSAKZCQWPWQZ-UHFFFAOYSA-N
MW497.87 g/mol
LogP3.82
Rot. Bonds5

About N-[3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4-fluorophenyl]-1,3-benzodioxole-5-carboxamide

N-[3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4-fluorophenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 35098411) has the molecular formula C24H17ClFN3O6 and a molecular weight of 497.87 g/mol. Its IUPAC name is N-[3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4-fluorophenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4-fluorophenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID35098411
Molecular FormulaC24H17ClFN3O6
Molecular Weight497.87 g/mol
Exact Mass497.08
IUPAC NameN-[3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4-fluorophenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C24H17ClFN3O6/c25-14-2-6-19-18(8-14)29(23(31)11-33-19)10-22(30)28-17-9-15(3-4-16(17)26)27-24(32)13-1-5-20-21(7-13)35-12-34-20/h1-9H,10-12H2,(H,27,32)(H,28,30)
InChIKeyKSGSAKZCQWPWQZ-UHFFFAOYSA-N
XLogP3.82
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.87
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4-fluorophenyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(2,4-difluorophenyl)acetamide
CID 31070956
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dichlorophenyl)acetamide
CID 23409530
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dimethylphenyl)acetamide
CID 23409557
N-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 35101594
N-(3-chloro-2-fluorophenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 30291298
4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-cyclopropylbenzamide
CID 31158542
N-(2-bromophenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3494008
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 967788
N-(5-chloro-2-methoxyphenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2205365
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperidin-1-ylphenyl)acetamide
CID 25336533
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-pyridinyl)acetamide
CID 6473257
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 32607513

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4-fluorophenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4-fluorophenyl]-1,3-benzodioxole-5-carboxamide (CID 35098411) is N-[3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4-fluorophenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4-fluorophenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4-fluorophenyl]-1,3-benzodioxole-5-carboxamide is O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1F.
What is the InChIKey of N-[3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4-fluorophenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KSGSAKZCQWPWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN3O6/c25-14-2-6-19-18(8-14)29(23(31)11-33-19)10-22(30)28-17-9-15(3-4-16(17)26)27-24(32)13-1-5-20-21(7-13)35-12-34-20/h1-9H,10-12H2,(H,27,32)(H,28,30).
What are the key properties of N-[3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4-fluorophenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4-fluorophenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 497.87 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4-fluorophenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 35098411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).