2-[acetyl-[(4R)-1-(5-fluoropyridine-3-carbonyl)azepan-4-yl]amino]acetic acid

C16H20FN3O4 — CID 129352721

IUPAC2-[acetyl-[(4R)-1-(5-fluoropyridine-3-carbonyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@@H]1CCCN(C(=O)c2cncc(F)c2)CC1
InChIInChI=1S/C16H20FN3O4/c1-11(21)20(10-15(22)23)14-3-2-5-19(6-4-14)16(24)12-7-13(17)9-18-8-12/h7-9,14H,2-6,10H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeySUFMSSZDAPQEBI-CQSZACIVSA-N
MW337.35 g/mol
LogP1.15
Rot. Bonds4

About 2-[acetyl-[(4R)-1-(5-fluoropyridine-3-carbonyl)azepan-4-yl]amino]acetic acid

2-[acetyl-[(4R)-1-(5-fluoropyridine-3-carbonyl)azepan-4-yl]amino]acetic acid (PubChem CID 129352721) has the molecular formula C16H20FN3O4 and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-[acetyl-[(4R)-1-(5-fluoropyridine-3-carbonyl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[(4R)-1-(5-fluoropyridine-3-carbonyl)azepan-4-yl]amino]acetic acid
PubChem CID129352721
Molecular FormulaC16H20FN3O4
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name2-[acetyl-[(4R)-1-(5-fluoropyridine-3-carbonyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@@H]1CCCN(C(=O)c2cncc(F)c2)CC1
InChIInChI=1S/C16H20FN3O4/c1-11(21)20(10-15(22)23)14-3-2-5-19(6-4-14)16(24)12-7-13(17)9-18-8-12/h7-9,14H,2-6,10H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeySUFMSSZDAPQEBI-CQSZACIVSA-N
XLogP1.15
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[acetyl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)azepan-4-yl]amino]acetic acid
CID 129008295
(5-fluoro-3-pyridinyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 113265528
[4-(aminomethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 115736655
[(3R)-3-aminopiperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 102978428
(5-fluoro-3-pyridinyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 103860842
2-[[(4R)-1-(3-bromo-5-fluorobenzoyl)azepan-4-yl]-methylamino]acetic acid
CID 129399231
2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid
CID 129342522
2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid
CID 129333193
(4-cyclopentylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone
CID 121184691
(5-fluoro-3-pyridinyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119649427
3-[1-(5-fluoropyridine-3-carbonyl)piperidin-2-yl]propanoic acid
CID 104785546
(5-fluoro-3-pyridinyl)-[4-(propan-2-yloxymethyl)piperidin-1-yl]methanone
CID 118790419

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(4R)-1-(5-fluoropyridine-3-carbonyl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[(4R)-1-(5-fluoropyridine-3-carbonyl)azepan-4-yl]amino]acetic acid (CID 129352721) is 2-[acetyl-[(4R)-1-(5-fluoropyridine-3-carbonyl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[(4R)-1-(5-fluoropyridine-3-carbonyl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[(4R)-1-(5-fluoropyridine-3-carbonyl)azepan-4-yl]amino]acetic acid is CC(=O)N(CC(=O)O)[C@@H]1CCCN(C(=O)c2cncc(F)c2)CC1.
What is the InChIKey of 2-[acetyl-[(4R)-1-(5-fluoropyridine-3-carbonyl)azepan-4-yl]amino]acetic acid?
The InChIKey is SUFMSSZDAPQEBI-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20FN3O4/c1-11(21)20(10-15(22)23)14-3-2-5-19(6-4-14)16(24)12-7-13(17)9-18-8-12/h7-9,14H,2-6,10H2,1H3,(H,22,23)/t14-/m1/s1.
What are the key properties of 2-[acetyl-[(4R)-1-(5-fluoropyridine-3-carbonyl)azepan-4-yl]amino]acetic acid?
2-[acetyl-[(4R)-1-(5-fluoropyridine-3-carbonyl)azepan-4-yl]amino]acetic acid has a molecular weight of 337.35 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(4R)-1-(5-fluoropyridine-3-carbonyl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 129352721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).