[(3aR,8aR)-1-ethyl-6-ethylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-3a-yl]-morpholin-4-ylmethanone

C17H31N3O4S — CID 97440857

IUPAC[(3aR,8aR)-1-ethyl-6-ethylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-3a-yl]-morpholin-4-ylmethanone
SMILESCCN1CC[C@@]2(C(=O)N3CCOCC3)CCN(S(=O)(=O)CC)CC[C@@H]12
InChIInChI=1S/C17H31N3O4S/c1-3-18-9-6-17(16(21)19-11-13-24-14-12-19)7-10-20(8-5-15(17)18)25(22,23)4-2/h15H,3-14H2,1-2H3/t15-,17-/m1/s1
InChIKeyDKIQTTFHTJLBPN-NVXWUHKLSA-N
MW373.52 g/mol
LogP0.37
Rot. Bonds4

About [(3aR,8aR)-1-ethyl-6-ethylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-3a-yl]-morpholin-4-ylmethanone

[(3aR,8aR)-1-ethyl-6-ethylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-3a-yl]-morpholin-4-ylmethanone (PubChem CID 97440857) has the molecular formula C17H31N3O4S and a molecular weight of 373.52 g/mol. Its IUPAC name is [(3aR,8aR)-1-ethyl-6-ethylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-3a-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3aR,8aR)-1-ethyl-6-ethylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-3a-yl]-morpholin-4-ylmethanone
PubChem CID97440857
Molecular FormulaC17H31N3O4S
Molecular Weight373.52 g/mol
Exact Mass373.20
IUPAC Name[(3aR,8aR)-1-ethyl-6-ethylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-3a-yl]-morpholin-4-ylmethanone
SMILESCCN1CC[C@@]2(C(=O)N3CCOCC3)CCN(S(=O)(=O)CC)CC[C@@H]12
InChIInChI=1S/C17H31N3O4S/c1-3-18-9-6-17(16(21)19-11-13-24-14-12-19)7-10-20(8-5-15(17)18)25(22,23)4-2/h15H,3-14H2,1-2H3/t15-,17-/m1/s1
InChIKeyDKIQTTFHTJLBPN-NVXWUHKLSA-N
XLogP0.37
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,8aR)-1-ethyl-6-ethylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-3a-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

[(3aR,8aR)-1-ethyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-phenylmethanone
CID 97440850
(3aR,8aR)-1-ethyl-N-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127022019
1-[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-methylpropan-1-one
CID 97440825
1-(1-ethylsulfonylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256328
1-(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)ethanone
CID 168923326
(1-ethyl-2-methylcycloheptyl)-morpholin-4-ylmethanone
CID 20549212
1-[4-(1-ethylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 113003863
(1-ethylpiperidin-2-yl)-morpholin-4-ylmethanone
CID 142202703
(1-ethylsulfonyl-4-phenylpiperidin-4-yl)-(2-methylmorpholin-4-yl)methanone
CID 78832224
(2-fluoro-1-methylcyclopropyl)-morpholin-4-ylmethanone
CID 130854846
[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-(3-chlorophenyl)methanone
CID 155901432
[(5R,9R)-2-methylsulfonyl-2-azaspiro[4.4]nonan-9-yl]-morpholin-4-ylmethanone
CID 98896559

Frequently Asked Questions

What is the IUPAC name of [(3aR,8aR)-1-ethyl-6-ethylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-3a-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3aR,8aR)-1-ethyl-6-ethylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-3a-yl]-morpholin-4-ylmethanone (CID 97440857) is [(3aR,8aR)-1-ethyl-6-ethylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-3a-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3aR,8aR)-1-ethyl-6-ethylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-3a-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3aR,8aR)-1-ethyl-6-ethylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-3a-yl]-morpholin-4-ylmethanone is CCN1CC[C@@]2(C(=O)N3CCOCC3)CCN(S(=O)(=O)CC)CC[C@@H]12.
What is the InChIKey of [(3aR,8aR)-1-ethyl-6-ethylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-3a-yl]-morpholin-4-ylmethanone?
The InChIKey is DKIQTTFHTJLBPN-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H31N3O4S/c1-3-18-9-6-17(16(21)19-11-13-24-14-12-19)7-10-20(8-5-15(17)18)25(22,23)4-2/h15H,3-14H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of [(3aR,8aR)-1-ethyl-6-ethylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-3a-yl]-morpholin-4-ylmethanone?
[(3aR,8aR)-1-ethyl-6-ethylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-3a-yl]-morpholin-4-ylmethanone has a molecular weight of 373.52 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8aR)-1-ethyl-6-ethylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-3a-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 97440857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).