(2S,3aS,8aS)-3a-methyl-1-(2-methylpyrazole-3-carbonyl)-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one

C20H24N4O2 — CID 110136919

IUPAC(2S,3aS,8aS)-3a-methyl-1-(2-methylpyrazole-3-carbonyl)-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
SMILESCn1nccc1C(=O)N1[C@H]2CCCC(=O)N[C@@]2(C)C[C@H]1c1ccccc1
InChIInChI=1S/C20H24N4O2/c1-20-13-16(14-7-4-3-5-8-14)24(17(20)9-6-10-18(25)22-20)19(26)15-11-12-21-23(15)2/h3-5,7-8,11-12,16-17H,6,9-10,13H2,1-2H3,(H,22,25)/t16-,17-,20-/m0/s1
InChIKeyBOEJKFXFCIUFGL-ZWOKBUDYSA-N
MW352.44 g/mol
LogP2.43
Rot. Bonds2

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

(2S,3aS,8aS)-3a-methyl-1-(2-methylpyrazole-3-carbonyl)-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one (PubChem CID 110136919) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (2S,3aS,8aS)-3a-methyl-1-(2-methylpyrazole-3-carbonyl)-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one.

Molecular Properties

Compound Name(2S,3aS,8aS)-3a-methyl-1-(2-methylpyrazole-3-carbonyl)-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
PubChem CID110136919
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(2S,3aS,8aS)-3a-methyl-1-(2-methylpyrazole-3-carbonyl)-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
SMILESCn1nccc1C(=O)N1[C@H]2CCCC(=O)N[C@@]2(C)C[C@H]1c1ccccc1
InChIInChI=1S/C20H24N4O2/c1-20-13-16(14-7-4-3-5-8-14)24(17(20)9-6-10-18(25)22-20)19(26)15-11-12-21-23(15)2/h3-5,7-8,11-12,16-17H,6,9-10,13H2,1-2H3,(H,22,25)/t16-,17-,20-/m0/s1
InChIKeyBOEJKFXFCIUFGL-ZWOKBUDYSA-N
XLogP2.43
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,8aS)-3a-methyl-1-(2-methylpyrazole-3-carbonyl)-2-phenyl-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)-3a-methyl-1-(2-methylpyrazole-3-carbonyl)-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The IUPAC name of (2S,3aS,8aS)-3a-methyl-1-(2-methylpyrazole-3-carbonyl)-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one (CID 110136919) is (2S,3aS,8aS)-3a-methyl-1-(2-methylpyrazole-3-carbonyl)-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one.
What is the SMILES notation for (2S,3aS,8aS)-3a-methyl-1-(2-methylpyrazole-3-carbonyl)-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The canonical SMILES for (2S,3aS,8aS)-3a-methyl-1-(2-methylpyrazole-3-carbonyl)-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one is Cn1nccc1C(=O)N1[C@H]2CCCC(=O)N[C@@]2(C)C[C@H]1c1ccccc1.
What is the InChIKey of (2S,3aS,8aS)-3a-methyl-1-(2-methylpyrazole-3-carbonyl)-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The InChIKey is BOEJKFXFCIUFGL-ZWOKBUDYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-20-13-16(14-7-4-3-5-8-14)24(17(20)9-6-10-18(25)22-20)19(26)15-11-12-21-23(15)2/h3-5,7-8,11-12,16-17H,6,9-10,13H2,1-2H3,(H,22,25)/t16-,17-,20-/m0/s1.
What are the key properties of (2S,3aS,8aS)-3a-methyl-1-(2-methylpyrazole-3-carbonyl)-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
(2S,3aS,8aS)-3a-methyl-1-(2-methylpyrazole-3-carbonyl)-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one has a molecular weight of 352.44 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,8aS)-3a-methyl-1-(2-methylpyrazole-3-carbonyl)-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one is sourced from PubChem (CID 110136919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).