(2S,3aS,8aS)-2-(2-fluorophenyl)-1,3a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one

C16H21FN2O — CID 110136936

IUPAC(2S,3aS,8aS)-2-(2-fluorophenyl)-1,3a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
SMILESCN1[C@H]2CCCC(=O)N[C@@]2(C)C[C@H]1c1ccccc1F
InChIInChI=1S/C16H21FN2O/c1-16-10-13(11-6-3-4-7-12(11)17)19(2)14(16)8-5-9-15(20)18-16/h3-4,6-7,13-14H,5,8-10H2,1-2H3,(H,18,20)/t13-,14-,16-/m0/s1
InChIKeyBVMDIVZJJSBPTN-DZKIICNBSA-N
MW276.35 g/mol
LogP2.63
Rot. Bonds1

About (2S,3aS,8aS)-2-(2-fluorophenyl)-1,3a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one

(2S,3aS,8aS)-2-(2-fluorophenyl)-1,3a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one (PubChem CID 110136936) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is (2S,3aS,8aS)-2-(2-fluorophenyl)-1,3a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one.

Molecular Properties

Compound Name(2S,3aS,8aS)-2-(2-fluorophenyl)-1,3a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
PubChem CID110136936
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name(2S,3aS,8aS)-2-(2-fluorophenyl)-1,3a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
SMILESCN1[C@H]2CCCC(=O)N[C@@]2(C)C[C@H]1c1ccccc1F
InChIInChI=1S/C16H21FN2O/c1-16-10-13(11-6-3-4-7-12(11)17)19(2)14(16)8-5-9-15(20)18-16/h3-4,6-7,13-14H,5,8-10H2,1-2H3,(H,18,20)/t13-,14-,16-/m0/s1
InChIKeyBVMDIVZJJSBPTN-DZKIICNBSA-N
XLogP2.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,3aS,8aS)-2-(2-fluorophenyl)-1,3a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,8aS)-2-(2-fluorophenyl)-1,3a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The IUPAC name of (2S,3aS,8aS)-2-(2-fluorophenyl)-1,3a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one (CID 110136936) is (2S,3aS,8aS)-2-(2-fluorophenyl)-1,3a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one.
What is the SMILES notation for (2S,3aS,8aS)-2-(2-fluorophenyl)-1,3a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The canonical SMILES for (2S,3aS,8aS)-2-(2-fluorophenyl)-1,3a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one is CN1[C@H]2CCCC(=O)N[C@@]2(C)C[C@H]1c1ccccc1F.
What is the InChIKey of (2S,3aS,8aS)-2-(2-fluorophenyl)-1,3a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The InChIKey is BVMDIVZJJSBPTN-DZKIICNBSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-16-10-13(11-6-3-4-7-12(11)17)19(2)14(16)8-5-9-15(20)18-16/h3-4,6-7,13-14H,5,8-10H2,1-2H3,(H,18,20)/t13-,14-,16-/m0/s1.
What are the key properties of (2S,3aS,8aS)-2-(2-fluorophenyl)-1,3a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
(2S,3aS,8aS)-2-(2-fluorophenyl)-1,3a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one has a molecular weight of 276.35 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,8aS)-2-(2-fluorophenyl)-1,3a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one is sourced from PubChem (CID 110136936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).