[2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

C18H25FN6O3 — CID 146028271

IUPAC[2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESCC(=O)N1CCC(C2CN(c3nccc(COC(=O)N=C(N)N)c3F)C2)CC1
InChIInChI=1S/C18H25FN6O3/c1-11(26)24-6-3-12(4-7-24)14-8-25(9-14)16-15(19)13(2-5-22-16)10-28-18(27)23-17(20)21/h2,5,12,14H,3-4,6-10H2,1H3,(H4,20,21,23,27)
InChIKeyKBJDCEOGQYGYSV-UHFFFAOYSA-N
MW392.44 g/mol
LogP0.83
Rot. Bonds4

About [2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

[2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146028271) has the molecular formula C18H25FN6O3 and a molecular weight of 392.44 g/mol. Its IUPAC name is [2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
PubChem CID146028271
Molecular FormulaC18H25FN6O3
Molecular Weight392.44 g/mol
Exact Mass392.20
IUPAC Name[2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESCC(=O)N1CCC(C2CN(c3nccc(COC(=O)N=C(N)N)c3F)C2)CC1
InChIInChI=1S/C18H25FN6O3/c1-11(26)24-6-3-12(4-7-24)14-8-25(9-14)16-15(19)13(2-5-22-16)10-28-18(27)23-17(20)21/h2,5,12,14H,3-4,6-10H2,1H3,(H4,20,21,23,27)
InChIKeyKBJDCEOGQYGYSV-UHFFFAOYSA-N
XLogP0.83
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 50.83
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 [2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (CID 146028271) is [2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is CC(=O)N1CCC(C2CN(c3nccc(COC(=O)N=C(N)N)c3F)C2)CC1.
What is the InChIKey of [2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is KBJDCEOGQYGYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN6O3/c1-11(26)24-6-3-12(4-7-24)14-8-25(9-14)16-15(19)13(2-5-22-16)10-28-18(27)23-17(20)21/h2,5,12,14H,3-4,6-10H2,1H3,(H4,20,21,23,27).
What are the key properties of [2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
[2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 392.44 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146028271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).