[3-fluoro-2-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

C21H23FN6O3 — CID 146028332

IUPAC[3-fluoro-2-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1ccnc(N2CCC(N3Cc4ccccc4C3=O)CC2)c1F
InChIInChI=1S/C21H23FN6O3/c22-17-14(12-31-21(30)26-20(23)24)5-8-25-18(17)27-9-6-15(7-10-27)28-11-13-3-1-2-4-16(13)19(28)29/h1-5,8,15H,6-7,9-12H2,(H4,23,24,26,30)
InChIKeyUORSGNFBYLJDSJ-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.76
Rot. Bonds4

About [3-fluoro-2-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

[3-fluoro-2-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146028332) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is [3-fluoro-2-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[3-fluoro-2-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
PubChem CID146028332
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name[3-fluoro-2-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1ccnc(N2CCC(N3Cc4ccccc4C3=O)CC2)c1F
InChIInChI=1S/C21H23FN6O3/c22-17-14(12-31-21(30)26-20(23)24)5-8-25-18(17)27-9-6-15(7-10-27)28-11-13-3-1-2-4-16(13)19(28)29/h1-5,8,15H,6-7,9-12H2,(H4,23,24,26,30)
InChIKeyUORSGNFBYLJDSJ-UHFFFAOYSA-N
XLogP1.76
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [3-fluoro-2-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (CID 146028332) is [3-fluoro-2-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [3-fluoro-2-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [3-fluoro-2-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1ccnc(N2CCC(N3Cc4ccccc4C3=O)CC2)c1F.
What is the InChIKey of [3-fluoro-2-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is UORSGNFBYLJDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c22-17-14(12-31-21(30)26-20(23)24)5-8-25-18(17)27-9-6-15(7-10-27)28-11-13-3-1-2-4-16(13)19(28)29/h1-5,8,15H,6-7,9-12H2,(H4,23,24,26,30).
What are the key properties of [3-fluoro-2-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
[3-fluoro-2-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 426.45 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[4-(3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146028332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).