1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl-[1-(furan-2-carbonyl)piperidin-2-yl]methanone

C23H27N3O3 — CID 136543800

IUPAC1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl-[1-(furan-2-carbonyl)piperidin-2-yl]methanone
SMILESO=C(C1CCCCN1C(=O)c1ccco1)N1CCCN2c3ccccc3CC2C1
InChIInChI=1S/C23H27N3O3/c27-22(20-9-3-4-12-26(20)23(28)21-10-5-14-29-21)24-11-6-13-25-18(16-24)15-17-7-1-2-8-19(17)25/h1-2,5,7-8,10,14,18,20H,3-4,6,9,11-13,15-16H2
InChIKeyHQMYROAWIAOIMB-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.94
Rot. Bonds2

About 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl-[1-(furan-2-carbonyl)piperidin-2-yl]methanone

1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl-[1-(furan-2-carbonyl)piperidin-2-yl]methanone (PubChem CID 136543800) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl-[1-(furan-2-carbonyl)piperidin-2-yl]methanone.

Molecular Properties

Compound Name1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl-[1-(furan-2-carbonyl)piperidin-2-yl]methanone
PubChem CID136543800
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl-[1-(furan-2-carbonyl)piperidin-2-yl]methanone
SMILESO=C(C1CCCCN1C(=O)c1ccco1)N1CCCN2c3ccccc3CC2C1
InChIInChI=1S/C23H27N3O3/c27-22(20-9-3-4-12-26(20)23(28)21-10-5-14-29-21)24-11-6-13-25-18(16-24)15-17-7-1-2-8-19(17)25/h1-2,5,7-8,10,14,18,20H,3-4,6,9,11-13,15-16H2
InChIKeyHQMYROAWIAOIMB-UHFFFAOYSA-N
XLogP2.94
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl-[1-(furan-2-carbonyl)piperidin-2-yl]methanone with MolForge

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[1-(furan-2-carbonyl)piperidin-2-yl]methanone;hydrochloride
CID 119484214
(4-benzylpiperazin-1-yl)-[1-(furan-2-carbonyl)piperidin-2-yl]methanone
CID 55973734
tert-butyl 4-[1-(furan-2-carbonyl)piperidine-2-carbonyl]piperazine-1-carboxylate
CID 55975170
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(2R)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone
CID 100850284
azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 51708187
N-(2-aminoethyl)-1-[1-(furan-2-carbonyl)piperidine-2-carbonyl]piperidine-3-carboxamide
CID 119480055
1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl(furan-2-yl)methanone
CID 154131072
1-[2-[4-[1-(furan-2-carbonyl)piperidine-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55981303
N-[1-[1-(furan-2-carbonyl)piperidine-2-carbonyl]piperidin-4-yl]-3-phenylpropanamide
CID 55965715
2-azaspiro[4.5]decan-2-yl-[(2S)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone
CID 71929615
[1-(furan-2-carbonyl)piperidin-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 55975025
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[1-(furan-2-carbonyl)piperidin-2-yl]methanone
CID 55974120

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl-[1-(furan-2-carbonyl)piperidin-2-yl]methanone?
The IUPAC name of 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl-[1-(furan-2-carbonyl)piperidin-2-yl]methanone (CID 136543800) is 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl-[1-(furan-2-carbonyl)piperidin-2-yl]methanone.
What is the SMILES notation for 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl-[1-(furan-2-carbonyl)piperidin-2-yl]methanone?
The canonical SMILES for 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl-[1-(furan-2-carbonyl)piperidin-2-yl]methanone is O=C(C1CCCCN1C(=O)c1ccco1)N1CCCN2c3ccccc3CC2C1.
What is the InChIKey of 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl-[1-(furan-2-carbonyl)piperidin-2-yl]methanone?
The InChIKey is HQMYROAWIAOIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-22(20-9-3-4-12-26(20)23(28)21-10-5-14-29-21)24-11-6-13-25-18(16-24)15-17-7-1-2-8-19(17)25/h1-2,5,7-8,10,14,18,20H,3-4,6,9,11-13,15-16H2.
What are the key properties of 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl-[1-(furan-2-carbonyl)piperidin-2-yl]methanone?
1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl-[1-(furan-2-carbonyl)piperidin-2-yl]methanone has a molecular weight of 393.49 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl-[1-(furan-2-carbonyl)piperidin-2-yl]methanone is sourced from PubChem (CID 136543800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).