2-(3-fluorophenyl)-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]acetamide

C25H29FN4O3 — CID 124976445

IUPAC2-(3-fluorophenyl)-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]acetamide
SMILESCC(C)(NC(=O)Cc1cccc(F)c1)C(=O)N1CCOC[C@@H](Cc2cccn3nccc23)C1
InChIInChI=1S/C25H29FN4O3/c1-25(2,28-23(31)15-18-5-3-7-21(26)14-18)24(32)29-11-12-33-17-19(16-29)13-20-6-4-10-30-22(20)8-9-27-30/h3-10,14,19H,11-13,15-17H2,1-2H3,(H,28,31)/t19-/m0/s1
InChIKeyLFMHZSYCWNLFCD-IBGZPJMESA-N
MW452.53 g/mol
LogP2.63
Rot. Bonds6

About 2-(3-fluorophenyl)-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]acetamide

2-(3-fluorophenyl)-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]acetamide (PubChem CID 124976445) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]acetamide
PubChem CID124976445
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name2-(3-fluorophenyl)-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]acetamide
SMILESCC(C)(NC(=O)Cc1cccc(F)c1)C(=O)N1CCOC[C@@H](Cc2cccn3nccc23)C1
InChIInChI=1S/C25H29FN4O3/c1-25(2,28-23(31)15-18-5-3-7-21(26)14-18)24(32)29-11-12-33-17-19(16-29)13-20-6-4-10-30-22(20)8-9-27-30/h3-10,14,19H,11-13,15-17H2,1-2H3,(H,28,31)/t19-/m0/s1
InChIKeyLFMHZSYCWNLFCD-IBGZPJMESA-N
XLogP2.63
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]benzamide
CID 124981763
[1-(3-fluorophenyl)cyclopentyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149135
[1-(4-fluorophenyl)cyclopentyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124981073
2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide
CID 129455545
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125018822
[4-(4-methylphenyl)oxan-4-yl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125000761
[4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149466
[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 110149400
N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide
CID 110148769
[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110151404
(2-anilinophenyl)-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149074
(1-phenylcyclopentyl)-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124978155

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]acetamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]acetamide (CID 124976445) is 2-(3-fluorophenyl)-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]acetamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]acetamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]acetamide is CC(C)(NC(=O)Cc1cccc(F)c1)C(=O)N1CCOC[C@@H](Cc2cccn3nccc23)C1.
What is the InChIKey of 2-(3-fluorophenyl)-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]acetamide?
The InChIKey is LFMHZSYCWNLFCD-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-25(2,28-23(31)15-18-5-3-7-21(26)14-18)24(32)29-11-12-33-17-19(16-29)13-20-6-4-10-30-22(20)8-9-27-30/h3-10,14,19H,11-13,15-17H2,1-2H3,(H,28,31)/t19-/m0/s1.
What are the key properties of 2-(3-fluorophenyl)-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]acetamide?
2-(3-fluorophenyl)-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]acetamide has a molecular weight of 452.53 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]acetamide is sourced from PubChem (CID 124976445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).