(3aR,7aS)-5-[(E)-4-(2-fluorophenyl)but-3-enoyl]-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

C19H24FN3O2 — CID 120963750

IUPAC(3aR,7aS)-5-[(E)-4-(2-fluorophenyl)but-3-enoyl]-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCC(C)N1C(=O)N[C@@H]2CN(C(=O)C/C=C/c3ccccc3F)CC[C@@H]21
InChIInChI=1S/C19H24FN3O2/c1-13(2)23-17-10-11-22(12-16(17)21-19(23)25)18(24)9-5-7-14-6-3-4-8-15(14)20/h3-8,13,16-17H,9-12H2,1-2H3,(H,21,25)/b7-5+/t16-,17+/m1/s1
InChIKeyOZOFNADUNSYHMB-PRPGUUAMSA-N
MW345.42 g/mol
LogP2.63
Rot. Bonds4

About (3aR,7aS)-5-[(E)-4-(2-fluorophenyl)but-3-enoyl]-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

(3aR,7aS)-5-[(E)-4-(2-fluorophenyl)but-3-enoyl]-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (PubChem CID 120963750) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is (3aR,7aS)-5-[(E)-4-(2-fluorophenyl)but-3-enoyl]-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7aS)-5-[(E)-4-(2-fluorophenyl)but-3-enoyl]-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
PubChem CID120963750
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name(3aR,7aS)-5-[(E)-4-(2-fluorophenyl)but-3-enoyl]-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCC(C)N1C(=O)N[C@@H]2CN(C(=O)C/C=C/c3ccccc3F)CC[C@@H]21
InChIInChI=1S/C19H24FN3O2/c1-13(2)23-17-10-11-22(12-16(17)21-19(23)25)18(24)9-5-7-14-6-3-4-8-15(14)20/h3-8,13,16-17H,9-12H2,1-2H3,(H,21,25)/b7-5+/t16-,17+/m1/s1
InChIKeyOZOFNADUNSYHMB-PRPGUUAMSA-N
XLogP2.63
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,7aS)-5-[(E)-4-(2-fluorophenyl)but-3-enoyl]-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-[(E)-4-(2-fluorophenyl)but-3-enoyl]-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The IUPAC name of (3aR,7aS)-5-[(E)-4-(2-fluorophenyl)but-3-enoyl]-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (CID 120963750) is (3aR,7aS)-5-[(E)-4-(2-fluorophenyl)but-3-enoyl]-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for (3aR,7aS)-5-[(E)-4-(2-fluorophenyl)but-3-enoyl]-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for (3aR,7aS)-5-[(E)-4-(2-fluorophenyl)but-3-enoyl]-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is CC(C)N1C(=O)N[C@@H]2CN(C(=O)C/C=C/c3ccccc3F)CC[C@@H]21.
What is the InChIKey of (3aR,7aS)-5-[(E)-4-(2-fluorophenyl)but-3-enoyl]-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The InChIKey is OZOFNADUNSYHMB-PRPGUUAMSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-13(2)23-17-10-11-22(12-16(17)21-19(23)25)18(24)9-5-7-14-6-3-4-8-15(14)20/h3-8,13,16-17H,9-12H2,1-2H3,(H,21,25)/b7-5+/t16-,17+/m1/s1.
What are the key properties of (3aR,7aS)-5-[(E)-4-(2-fluorophenyl)but-3-enoyl]-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
(3aR,7aS)-5-[(E)-4-(2-fluorophenyl)but-3-enoyl]-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one has a molecular weight of 345.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-[(E)-4-(2-fluorophenyl)but-3-enoyl]-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 120963750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).