1-[(3aR,8aS)-1-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-phenylethanone

C22H31N3O4S — CID 124783655

IUPAC1-[(3aR,8aS)-1-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-phenylethanone
SMILESCS(=O)(=O)N1CC[C@]2(C(=O)N3CCCC3)CCN(C(=O)Cc3ccccc3)CC[C@H]12
InChIInChI=1S/C22H31N3O4S/c1-30(28,29)25-16-11-22(21(27)24-12-5-6-13-24)10-15-23(14-9-19(22)25)20(26)17-18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-17H2,1H3/t19-,22+/m0/s1
InChIKeyROYLHQFEPCPVRL-SIKLNZKXSA-N
MW433.57 g/mol
LogP1.49
Rot. Bonds4

About 1-[(3aR,8aS)-1-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-phenylethanone

1-[(3aR,8aS)-1-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-phenylethanone (PubChem CID 124783655) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is 1-[(3aR,8aS)-1-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3aR,8aS)-1-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-phenylethanone
PubChem CID124783655
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Name1-[(3aR,8aS)-1-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-phenylethanone
SMILESCS(=O)(=O)N1CC[C@]2(C(=O)N3CCCC3)CCN(C(=O)Cc3ccccc3)CC[C@H]12
InChIInChI=1S/C22H31N3O4S/c1-30(28,29)25-16-11-22(21(27)24-12-5-6-13-24)10-15-23(14-9-19(22)25)20(26)17-18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-17H2,1H3/t19-,22+/m0/s1
InChIKeyROYLHQFEPCPVRL-SIKLNZKXSA-N
XLogP1.49
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,8aS)-1-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3aS,8aS)-1-methyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-(3-methoxyphenyl)ethanone
CID 124820749
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1-(4-methylsulfonylpiperidin-1-yl)-2-(4-phenylphenyl)ethanone
CID 90585167
1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone
CID 97459058
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750
(3aR,8aR)-1-ethyl-N,N-dimethyl-6-(2-phenylacetyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 127022200
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 875936
1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
CID 1121449
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
oxalic acid;2-phenyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 2912760
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,8aS)-1-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-phenylethanone?
The IUPAC name of 1-[(3aR,8aS)-1-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-phenylethanone (CID 124783655) is 1-[(3aR,8aS)-1-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(3aR,8aS)-1-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3aR,8aS)-1-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-phenylethanone is CS(=O)(=O)N1CC[C@]2(C(=O)N3CCCC3)CCN(C(=O)Cc3ccccc3)CC[C@H]12.
What is the InChIKey of 1-[(3aR,8aS)-1-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-phenylethanone?
The InChIKey is ROYLHQFEPCPVRL-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-30(28,29)25-16-11-22(21(27)24-12-5-6-13-24)10-15-23(14-9-19(22)25)20(26)17-18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-17H2,1H3/t19-,22+/m0/s1.
What are the key properties of 1-[(3aR,8aS)-1-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-phenylethanone?
1-[(3aR,8aS)-1-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-phenylethanone has a molecular weight of 433.57 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,8aS)-1-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-phenylethanone is sourced from PubChem (CID 124783655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).