2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetic acid;formic acid

C20H27FN2O6 — CID 154913651

IUPAC2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetic acid;formic acid
SMILESCOc1ccc(C(C(=O)O)N2CCCN(C(=O)C3CCC3)CC2)cc1F.O=CO
InChIInChI=1S/C19H25FN2O4.CH2O2/c1-26-16-7-6-14(12-15(16)20)17(19(24)25)21-8-3-9-22(11-10-21)18(23)13-4-2-5-13;2-1-3/h6-7,12-13,17H,2-5,8-11H2,1H3,(H,24,25);1H,(H,2,3)
InChIKeyPFXMPUFSFUDVOJ-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.00
Rot. Bonds5

About 2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetic acid;formic acid

2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetic acid;formic acid (PubChem CID 154913651) has the molecular formula C20H27FN2O6 and a molecular weight of 410.44 g/mol. Its IUPAC name is 2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetic acid;formic acid.

Molecular Properties

Compound Name2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetic acid;formic acid
PubChem CID154913651
Molecular FormulaC20H27FN2O6
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Name2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetic acid;formic acid
SMILESCOc1ccc(C(C(=O)O)N2CCCN(C(=O)C3CCC3)CC2)cc1F.O=CO
InChIInChI=1S/C19H25FN2O4.CH2O2/c1-26-16-7-6-14(12-15(16)20)17(19(24)25)21-8-3-9-22(11-10-21)18(23)13-4-2-5-13;2-1-3/h6-7,12-13,17H,2-5,8-11H2,1H3,(H,24,25);1H,(H,2,3)
InChIKeyPFXMPUFSFUDVOJ-UHFFFAOYSA-N
XLogP2.00
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetic acid;formic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
CID 97198289
(2S)-2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
CID 97208051
(2R)-2-(3-fluoro-4-methoxyphenyl)-2-(4-pyridin-3-yloxypiperidin-1-yl)acetic acid
CID 97278780
cyclohexyl-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]methanone
CID 110801032
cyclopentyl-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807483
2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 65101013
cyclobutyl-[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]methanone
CID 110803736
(2S)-2-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxy-3-methylphenyl)acetic acid
CID 97203112
(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 129460497
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethanone
CID 110806569
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
(9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 129423824

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetic acid;formic acid?
The IUPAC name of 2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetic acid;formic acid (CID 154913651) is 2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetic acid;formic acid.
What is the SMILES notation for 2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetic acid;formic acid?
The canonical SMILES for 2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetic acid;formic acid is COc1ccc(C(C(=O)O)N2CCCN(C(=O)C3CCC3)CC2)cc1F.O=CO.
What is the InChIKey of 2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetic acid;formic acid?
The InChIKey is PFXMPUFSFUDVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O4.CH2O2/c1-26-16-7-6-14(12-15(16)20)17(19(24)25)21-8-3-9-22(11-10-21)18(23)13-4-2-5-13;2-1-3/h6-7,12-13,17H,2-5,8-11H2,1H3,(H,24,25);1H,(H,2,3).
What are the key properties of 2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetic acid;formic acid?
2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetic acid;formic acid has a molecular weight of 410.44 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetic acid;formic acid is sourced from PubChem (CID 154913651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).