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

C18H23FN4O2 — CID 139208462

IUPAC(E)-2-amino-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]hept-2-enamide
SMILES[H]/N=C(CCC)/C(F)=C(\N)C(=O)Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1
InChIInChI=1S/C18H23FN4O2/c1-2-3-13(20)15(19)16(21)18(24)23-11-6-4-10(5-7-11)17-14-8-12(25-17)9-22-14/h4-7,12,14,17,20,22H,2-3,8-9,21H2,1H3,(H,23,24)/b16-15+,20-13+/t12-,14-,17+/m1/s1
InChIKeySQQMVEXINLCDQR-UYLQRJSNSA-N
MW346.41 g/mol
LogP2.39
Rot. Bonds6

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

(E)-2-amino-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]hept-2-enamide (PubChem CID 139208462) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is (E)-2-amino-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]hept-2-enamide.

Molecular Properties

Compound Name(E)-2-amino-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]hept-2-enamide
PubChem CID139208462
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name(E)-2-amino-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]hept-2-enamide
SMILES[H]/N=C(CCC)/C(F)=C(\N)C(=O)Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1
InChIInChI=1S/C18H23FN4O2/c1-2-3-13(20)15(19)16(21)18(24)23-11-6-4-10(5-7-11)17-14-8-12(25-17)9-22-14/h4-7,12,14,17,20,22H,2-3,8-9,21H2,1H3,(H,23,24)/b16-15+,20-13+/t12-,14-,17+/m1/s1
InChIKeySQQMVEXINLCDQR-UYLQRJSNSA-N
XLogP2.39
TPSA100.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.39
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]hept-2-enamide?
The IUPAC name of (E)-2-amino-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]hept-2-enamide (CID 139208462) is (E)-2-amino-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]hept-2-enamide.
What is the SMILES notation for (E)-2-amino-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]hept-2-enamide?
The canonical SMILES for (E)-2-amino-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]hept-2-enamide is [H]/N=C(CCC)/C(F)=C(\N)C(=O)Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1.
What is the InChIKey of (E)-2-amino-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]hept-2-enamide?
The InChIKey is SQQMVEXINLCDQR-UYLQRJSNSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-2-3-13(20)15(19)16(21)18(24)23-11-6-4-10(5-7-11)17-14-8-12(25-17)9-22-14/h4-7,12,14,17,20,22H,2-3,8-9,21H2,1H3,(H,23,24)/b16-15+,20-13+/t12-,14-,17+/m1/s1.
What are the key properties of (E)-2-amino-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]hept-2-enamide?
(E)-2-amino-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]hept-2-enamide has a molecular weight of 346.41 g/mol, XLogP of 2.39, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-fluoro-4-imino-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]hept-2-enamide is sourced from PubChem (CID 139208462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).