(3S,9S,10aR)-9-[[(1S)-3,3-difluorocyclopentyl]-methylamino]-3-[(6R)-6-methyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one

C24H37F2N3O2 — CID 178108579

IUPAC(3S,9S,10aR)-9-[[(1S)-3,3-difluorocyclopentyl]-methylamino]-3-[(6R)-6-methyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESC[C@H]1CN(C(=O)[C@@H]2CC[C@@H]3C[C@@H](N(C)[C@H]4CCC(F)(F)C4)CCCC(=O)N32)C2(CC2)C1
InChIInChI=1S/C24H37F2N3O2/c1-16-13-23(10-11-23)28(15-16)22(31)20-7-6-18-12-17(4-3-5-21(30)29(18)20)27(2)19-8-9-24(25,26)14-19/h16-20H,3-15H2,1-2H3/t16-,17+,18-,19+,20+/m1/s1
InChIKeyOEBGLQKBKIXBKG-RMMWZPCPSA-N
MW437.58 g/mol
LogP3.81
Rot. Bonds3

About (3S,9S,10aR)-9-[[(1S)-3,3-difluorocyclopentyl]-methylamino]-3-[(6R)-6-methyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one

(3S,9S,10aR)-9-[[(1S)-3,3-difluorocyclopentyl]-methylamino]-3-[(6R)-6-methyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (PubChem CID 178108579) has the molecular formula C24H37F2N3O2 and a molecular weight of 437.58 g/mol. Its IUPAC name is (3S,9S,10aR)-9-[[(1S)-3,3-difluorocyclopentyl]-methylamino]-3-[(6R)-6-methyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one.

Molecular Properties

Compound Name(3S,9S,10aR)-9-[[(1S)-3,3-difluorocyclopentyl]-methylamino]-3-[(6R)-6-methyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
PubChem CID178108579
Molecular FormulaC24H37F2N3O2
Molecular Weight437.58 g/mol
Exact Mass437.29
IUPAC Name(3S,9S,10aR)-9-[[(1S)-3,3-difluorocyclopentyl]-methylamino]-3-[(6R)-6-methyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESC[C@H]1CN(C(=O)[C@@H]2CC[C@@H]3C[C@@H](N(C)[C@H]4CCC(F)(F)C4)CCCC(=O)N32)C2(CC2)C1
InChIInChI=1S/C24H37F2N3O2/c1-16-13-23(10-11-23)28(15-16)22(31)20-7-6-18-12-17(4-3-5-21(30)29(18)20)27(2)19-8-9-24(25,26)14-19/h16-20H,3-15H2,1-2H3/t16-,17+,18-,19+,20+/m1/s1
InChIKeyOEBGLQKBKIXBKG-RMMWZPCPSA-N
XLogP3.81
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,9S,10aR)-9-[[(1S)-3,3-difluorocyclopentyl]-methylamino]-3-[(6R)-6-methyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9S,10aR)-9-[[(1S)-3,3-difluorocyclopentyl]-methylamino]-3-[(6R)-6-methyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The IUPAC name of (3S,9S,10aR)-9-[[(1S)-3,3-difluorocyclopentyl]-methylamino]-3-[(6R)-6-methyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (CID 178108579) is (3S,9S,10aR)-9-[[(1S)-3,3-difluorocyclopentyl]-methylamino]-3-[(6R)-6-methyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one.
What is the SMILES notation for (3S,9S,10aR)-9-[[(1S)-3,3-difluorocyclopentyl]-methylamino]-3-[(6R)-6-methyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The canonical SMILES for (3S,9S,10aR)-9-[[(1S)-3,3-difluorocyclopentyl]-methylamino]-3-[(6R)-6-methyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is C[C@H]1CN(C(=O)[C@@H]2CC[C@@H]3C[C@@H](N(C)[C@H]4CCC(F)(F)C4)CCCC(=O)N32)C2(CC2)C1.
What is the InChIKey of (3S,9S,10aR)-9-[[(1S)-3,3-difluorocyclopentyl]-methylamino]-3-[(6R)-6-methyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The InChIKey is OEBGLQKBKIXBKG-RMMWZPCPSA-N. The full InChI is InChI=1S/C24H37F2N3O2/c1-16-13-23(10-11-23)28(15-16)22(31)20-7-6-18-12-17(4-3-5-21(30)29(18)20)27(2)19-8-9-24(25,26)14-19/h16-20H,3-15H2,1-2H3/t16-,17+,18-,19+,20+/m1/s1.
What are the key properties of (3S,9S,10aR)-9-[[(1S)-3,3-difluorocyclopentyl]-methylamino]-3-[(6R)-6-methyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
(3S,9S,10aR)-9-[[(1S)-3,3-difluorocyclopentyl]-methylamino]-3-[(6R)-6-methyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one has a molecular weight of 437.58 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,10aR)-9-[[(1S)-3,3-difluorocyclopentyl]-methylamino]-3-[(6R)-6-methyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is sourced from PubChem (CID 178108579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).