2-[acetyl-[1-(5-fluoroquinoline-6-carbonyl)azepan-4-yl]amino]acetic acid

C20H22FN3O4 — CID 166287602

IUPAC2-[acetyl-[1-(5-fluoroquinoline-6-carbonyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)C1CCCN(C(=O)c2ccc3ncccc3c2F)CC1
InChIInChI=1S/C20H22FN3O4/c1-13(25)24(12-18(26)27)14-4-3-10-23(11-8-14)20(28)16-6-7-17-15(19(16)21)5-2-9-22-17/h2,5-7,9,14H,3-4,8,10-12H2,1H3,(H,26,27)
InChIKeyPICHUVJQDIOSPC-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.30
Rot. Bonds4

About 2-[acetyl-[1-(5-fluoroquinoline-6-carbonyl)azepan-4-yl]amino]acetic acid

2-[acetyl-[1-(5-fluoroquinoline-6-carbonyl)azepan-4-yl]amino]acetic acid (PubChem CID 166287602) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-[acetyl-[1-(5-fluoroquinoline-6-carbonyl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[1-(5-fluoroquinoline-6-carbonyl)azepan-4-yl]amino]acetic acid
PubChem CID166287602
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name2-[acetyl-[1-(5-fluoroquinoline-6-carbonyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)C1CCCN(C(=O)c2ccc3ncccc3c2F)CC1
InChIInChI=1S/C20H22FN3O4/c1-13(25)24(12-18(26)27)14-4-3-10-23(11-8-14)20(28)16-6-7-17-15(19(16)21)5-2-9-22-17/h2,5-7,9,14H,3-4,8,10-12H2,1H3,(H,26,27)
InChIKeyPICHUVJQDIOSPC-UHFFFAOYSA-N
XLogP2.30
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[acetyl-[(4R)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]azepan-4-yl]amino]acetic acid
CID 129342694
2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid
CID 129341908
2-[acetyl-[(4R)-1-(5-fluoropyridine-3-carbonyl)azepan-4-yl]amino]acetic acid
CID 129352721
2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid
CID 128968581
2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid
CID 129342522
2-[cyclopentyl-(2-methylsulfanylpyridine-3-carbonyl)amino]acetic acid
CID 60825582
2-[acetyl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)azepan-4-yl]amino]acetic acid
CID 129008295
2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129330177
2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid
CID 129333193
2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid
CID 120606367
2-[1-(2-fluoropyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 114037536
2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid
CID 120606341

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[1-(5-fluoroquinoline-6-carbonyl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[1-(5-fluoroquinoline-6-carbonyl)azepan-4-yl]amino]acetic acid (CID 166287602) is 2-[acetyl-[1-(5-fluoroquinoline-6-carbonyl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[1-(5-fluoroquinoline-6-carbonyl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[1-(5-fluoroquinoline-6-carbonyl)azepan-4-yl]amino]acetic acid is CC(=O)N(CC(=O)O)C1CCCN(C(=O)c2ccc3ncccc3c2F)CC1.
What is the InChIKey of 2-[acetyl-[1-(5-fluoroquinoline-6-carbonyl)azepan-4-yl]amino]acetic acid?
The InChIKey is PICHUVJQDIOSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-13(25)24(12-18(26)27)14-4-3-10-23(11-8-14)20(28)16-6-7-17-15(19(16)21)5-2-9-22-17/h2,5-7,9,14H,3-4,8,10-12H2,1H3,(H,26,27).
What are the key properties of 2-[acetyl-[1-(5-fluoroquinoline-6-carbonyl)azepan-4-yl]amino]acetic acid?
2-[acetyl-[1-(5-fluoroquinoline-6-carbonyl)azepan-4-yl]amino]acetic acid has a molecular weight of 387.41 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[1-(5-fluoroquinoline-6-carbonyl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 166287602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).