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

C21H28FN3O4S — CID 97440795

IUPAC1-[(3aR,8aR)-6-(4-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@]2(C(=O)N3CCCC3)CCN(S(=O)(=O)c3ccc(F)cc3)CC[C@@H]12
InChIInChI=1S/C21H28FN3O4S/c1-16(26)25-15-10-21(20(27)23-11-2-3-12-23)9-14-24(13-8-19(21)25)30(28,29)18-6-4-17(22)5-7-18/h4-7,19H,2-3,8-15H2,1H3/t19-,21+/m1/s1
InChIKeyDKUQRVQZKHBUIO-CTNGQTDRSA-N
MW437.54 g/mol
LogP1.84
Rot. Bonds3

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

1-[(3aR,8aR)-6-(4-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone (PubChem CID 97440795) has the molecular formula C21H28FN3O4S and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[(3aR,8aR)-6-(4-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,8aR)-6-(4-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone
PubChem CID97440795
Molecular FormulaC21H28FN3O4S
Molecular Weight437.54 g/mol
Exact Mass437.18
IUPAC Name1-[(3aR,8aR)-6-(4-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@]2(C(=O)N3CCCC3)CCN(S(=O)(=O)c3ccc(F)cc3)CC[C@@H]12
InChIInChI=1S/C21H28FN3O4S/c1-16(26)25-15-10-21(20(27)23-11-2-3-12-23)9-14-24(13-8-19(21)25)30(28,29)18-6-4-17(22)5-7-18/h4-7,19H,2-3,8-15H2,1H3/t19-,21+/m1/s1
InChIKeyDKUQRVQZKHBUIO-CTNGQTDRSA-N
XLogP1.84
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(3aS,8aS)-6-(3-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone
CID 124799755
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
1-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-4-phenylpiperidin-1-yl]ethanone
CID 55434824
(1-aminocyclopentyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 119265625
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
1-(4-fluorophenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]piperidine-4-carboxamide
CID 26202360
1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methylbutan-2-yl]piperidine-4-carboxamide
CID 26202361
[2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739790
ethyl 4-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 2921895
N-(4-acetylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 4205224
N-[4-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 26947333
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 17430356

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,8aR)-6-(4-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone?
The IUPAC name of 1-[(3aR,8aR)-6-(4-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone (CID 97440795) is 1-[(3aR,8aR)-6-(4-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone.
What is the SMILES notation for 1-[(3aR,8aR)-6-(4-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone?
The canonical SMILES for 1-[(3aR,8aR)-6-(4-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone is CC(=O)N1CC[C@@]2(C(=O)N3CCCC3)CCN(S(=O)(=O)c3ccc(F)cc3)CC[C@@H]12.
What is the InChIKey of 1-[(3aR,8aR)-6-(4-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone?
The InChIKey is DKUQRVQZKHBUIO-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H28FN3O4S/c1-16(26)25-15-10-21(20(27)23-11-2-3-12-23)9-14-24(13-8-19(21)25)30(28,29)18-6-4-17(22)5-7-18/h4-7,19H,2-3,8-15H2,1H3/t19-,21+/m1/s1.
What are the key properties of 1-[(3aR,8aR)-6-(4-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone?
1-[(3aR,8aR)-6-(4-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone has a molecular weight of 437.54 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,8aR)-6-(4-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone is sourced from PubChem (CID 97440795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).