5-[[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-methyl-N-(oxan-4-yl)-2,3-dihydro-1-benzofuran-7-carboxamide

C26H29FN2O5 — CID 166684914

IUPAC5-[[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-methyl-N-(oxan-4-yl)-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCc1c(Cc2ccc(C(=O)NC3COC3)c(F)c2)cc(C(=O)NC2CCOCC2)c2c1CCO2
InChIInChI=1S/C26H29FN2O5/c1-15-17(10-16-2-3-21(23(27)11-16)25(30)29-19-13-33-14-19)12-22(24-20(15)6-9-34-24)26(31)28-18-4-7-32-8-5-18/h2-3,11-12,18-19H,4-10,13-14H2,1H3,(H,28,31)(H,29,30)
InChIKeyYUWVKCKDKGFASD-UHFFFAOYSA-N
MW468.53 g/mol
LogP2.70
Rot. Bonds6

About 5-[[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-methyl-N-(oxan-4-yl)-2,3-dihydro-1-benzofuran-7-carboxamide

5-[[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-methyl-N-(oxan-4-yl)-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 166684914) has the molecular formula C26H29FN2O5 and a molecular weight of 468.53 g/mol. Its IUPAC name is 5-[[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-methyl-N-(oxan-4-yl)-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name5-[[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-methyl-N-(oxan-4-yl)-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID166684914
Molecular FormulaC26H29FN2O5
Molecular Weight468.53 g/mol
Exact Mass468.21
IUPAC Name5-[[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-methyl-N-(oxan-4-yl)-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCc1c(Cc2ccc(C(=O)NC3COC3)c(F)c2)cc(C(=O)NC2CCOCC2)c2c1CCO2
InChIInChI=1S/C26H29FN2O5/c1-15-17(10-16-2-3-21(23(27)11-16)25(30)29-19-13-33-14-19)12-22(24-20(15)6-9-34-24)26(31)28-18-4-7-32-8-5-18/h2-3,11-12,18-19H,4-10,13-14H2,1H3,(H,28,31)(H,29,30)
InChIKeyYUWVKCKDKGFASD-UHFFFAOYSA-N
XLogP2.70
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(3-fluoro-4-methylphenyl)methyl]-N-(oxan-4-yl)-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 146549623
7-[[3-fluoro-4-[2-(trifluoromethoxy)ethylcarbamoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide
CID 156758750
N-cyclopropyl-2-fluoro-4-[[3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzamide
CID 135363152
7-[[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxy]butanoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide
CID 163420240
4-bromo-2-fluoro-N-(oxolan-3-yl)benzamide
CID 80713377
7-[[3-fluoro-4-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]methyl]-N-[[(3R)-3-hydroxyoxan-4-yl]methyl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide
CID 166685830
7-[(3-fluoro-4-propanoylphenyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 159519035
7-[[3-fluoro-4-(3-methoxypropylcarbamoyl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide
CID 151864314
7-[[3-fluoro-4-(3-hydroxypropylcarbamoyl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide
CID 156758748
7-[[4-(cyclopentylmethylcarbamoyl)-3-fluorophenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 146499960
2,4-dimethyl-N-(oxan-4-yl)benzamide
CID 70845723
5-[[7-[[(3R)-3-hydroxyoxan-4-ylidene]carbamoyl]-4-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-N-methylpyridine-2-carboxamide
CID 163938358

Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-methyl-N-(oxan-4-yl)-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of 5-[[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-methyl-N-(oxan-4-yl)-2,3-dihydro-1-benzofuran-7-carboxamide (CID 166684914) is 5-[[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-methyl-N-(oxan-4-yl)-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for 5-[[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-methyl-N-(oxan-4-yl)-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for 5-[[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-methyl-N-(oxan-4-yl)-2,3-dihydro-1-benzofuran-7-carboxamide is Cc1c(Cc2ccc(C(=O)NC3COC3)c(F)c2)cc(C(=O)NC2CCOCC2)c2c1CCO2.
What is the InChIKey of 5-[[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-methyl-N-(oxan-4-yl)-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is YUWVKCKDKGFASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O5/c1-15-17(10-16-2-3-21(23(27)11-16)25(30)29-19-13-33-14-19)12-22(24-20(15)6-9-34-24)26(31)28-18-4-7-32-8-5-18/h2-3,11-12,18-19H,4-10,13-14H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 5-[[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-methyl-N-(oxan-4-yl)-2,3-dihydro-1-benzofuran-7-carboxamide?
5-[[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-methyl-N-(oxan-4-yl)-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 468.53 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-4-(oxetan-3-ylcarbamoyl)phenyl]methyl]-4-methyl-N-(oxan-4-yl)-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 166684914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).