(E)-2-amino-4-cyclopropyl-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]but-2-enamide

C18H21FN4O2 — CID 139208461

IUPAC(E)-2-amino-4-cyclopropyl-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]but-2-enamide
SMILES[H]/N=C(C(/F)=C(\N)C(=O)Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1)\C1CC1
InChIInChI=1S/C18H21FN4O2/c19-14(15(20)9-1-2-9)16(21)18(24)23-11-5-3-10(4-6-11)17-13-7-12(25-17)8-22-13/h3-6,9,12-13,17,20,22H,1-2,7-8,21H2,(H,23,24)/b16-14+,20-15+/t12-,13-,17+/m1/s1
InChIKeyMZZRAMDOHJYLCG-FINMYWSDSA-N
MW344.39 g/mol
LogP2.00
Rot. Bonds5

About (E)-2-amino-4-cyclopropyl-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]but-2-enamide

(E)-2-amino-4-cyclopropyl-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]but-2-enamide (PubChem CID 139208461) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is (E)-2-amino-4-cyclopropyl-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-amino-4-cyclopropyl-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]but-2-enamide
PubChem CID139208461
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name(E)-2-amino-4-cyclopropyl-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]but-2-enamide
SMILES[H]/N=C(C(/F)=C(\N)C(=O)Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1)\C1CC1
InChIInChI=1S/C18H21FN4O2/c19-14(15(20)9-1-2-9)16(21)18(24)23-11-5-3-10(4-6-11)17-13-7-12(25-17)8-22-13/h3-6,9,12-13,17,20,22H,1-2,7-8,21H2,(H,23,24)/b16-14+,20-15+/t12-,13-,17+/m1/s1
InChIKeyMZZRAMDOHJYLCG-FINMYWSDSA-N
XLogP2.00
TPSA100.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-4-cyclopropyl-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]but-2-enamide?
The IUPAC name of (E)-2-amino-4-cyclopropyl-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]but-2-enamide (CID 139208461) is (E)-2-amino-4-cyclopropyl-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-2-amino-4-cyclopropyl-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]but-2-enamide?
The canonical SMILES for (E)-2-amino-4-cyclopropyl-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]but-2-enamide is [H]/N=C(C(/F)=C(\N)C(=O)Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1)\C1CC1.
What is the InChIKey of (E)-2-amino-4-cyclopropyl-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]but-2-enamide?
The InChIKey is MZZRAMDOHJYLCG-FINMYWSDSA-N. The full InChI is InChI=1S/C18H21FN4O2/c19-14(15(20)9-1-2-9)16(21)18(24)23-11-5-3-10(4-6-11)17-13-7-12(25-17)8-22-13/h3-6,9,12-13,17,20,22H,1-2,7-8,21H2,(H,23,24)/b16-14+,20-15+/t12-,13-,17+/m1/s1.
What are the key properties of (E)-2-amino-4-cyclopropyl-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]but-2-enamide?
(E)-2-amino-4-cyclopropyl-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]but-2-enamide has a molecular weight of 344.39 g/mol, XLogP of 2.00, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-4-cyclopropyl-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]but-2-enamide is sourced from PubChem (CID 139208461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).