N-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide

C26H24F2N2O6 — CID 93319013

IUPACN-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
SMILESCC[C@H](C)NC(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)COc4ccc(F)c(F)c4)cc32)o1
InChIInChI=1S/C26H24F2N2O6/c1-3-15(2)29-26(33)24-9-6-18(36-24)12-30-21-10-16(4-8-23(21)35-14-25(30)32)22(31)13-34-17-5-7-19(27)20(28)11-17/h4-11,15H,3,12-14H2,1-2H3,(H,29,33)/t15-/m0/s1
InChIKeySEAJYQUVMMCGIH-HNNXBMFYSA-N
MW498.48 g/mol
LogP4.27
Rot. Bonds9

About N-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide

N-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide (PubChem CID 93319013) has the molecular formula C26H24F2N2O6 and a molecular weight of 498.48 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
PubChem CID93319013
Molecular FormulaC26H24F2N2O6
Molecular Weight498.48 g/mol
Exact Mass498.16
IUPAC NameN-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
SMILESCC[C@H](C)NC(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)COc4ccc(F)c(F)c4)cc32)o1
InChIInChI=1S/C26H24F2N2O6/c1-3-15(2)29-26(33)24-9-6-18(36-24)12-30-21-10-16(4-8-23(21)35-14-25(30)32)22(31)13-34-17-5-7-19(27)20(28)11-17/h4-11,15H,3,12-14H2,1-2H3,(H,29,33)/t15-/m0/s1
InChIKeySEAJYQUVMMCGIH-HNNXBMFYSA-N
XLogP4.27
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide with MolForge

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Related Compounds

N-butan-2-yl-5-[[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034501
N-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 42846372
5-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-butan-2-ylfuran-2-carboxamide
CID 3446856
5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 98423559
5-[[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 98423565
5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 42846261
5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 46034424
5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 93319001
N-(cyclopropylmethyl)-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034328
5-[[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 46034362
N-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 42846322
6-[2-(4-fluorophenoxy)acetyl]-4-[[5-(morpholine-4-carbonyl)furan-2-yl]methyl]-1,4-benzoxazin-3-one
CID 46034461

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide (CID 93319013) is N-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide is CC[C@H](C)NC(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)COc4ccc(F)c(F)c4)cc32)o1.
What is the InChIKey of N-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide?
The InChIKey is SEAJYQUVMMCGIH-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H24F2N2O6/c1-3-15(2)29-26(33)24-9-6-18(36-24)12-30-21-10-16(4-8-23(21)35-14-25(30)32)22(31)13-34-17-5-7-19(27)20(28)11-17/h4-11,15H,3,12-14H2,1-2H3,(H,29,33)/t15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide?
N-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide has a molecular weight of 498.48 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 93319013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).