(1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C22H26N2O3 — CID 70752148

IUPAC(1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1cccc2cc(C(=O)N3C[C@@H]4CC[C@H](C3)N(CC3CCC3)C4=O)oc12
InChIInChI=1S/C22H26N2O3/c1-14-4-2-7-16-10-19(27-20(14)16)22(26)23-12-17-8-9-18(13-23)24(21(17)25)11-15-5-3-6-15/h2,4,7,10,15,17-18H,3,5-6,8-9,11-13H2,1H3/t17-,18+/m0/s1
InChIKeyYQFYOXDTXYXXDZ-ZWKOTPCHSA-N
MW366.46 g/mol
LogP3.60
Rot. Bonds3

About (1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70752148) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70752148
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1cccc2cc(C(=O)N3C[C@@H]4CC[C@H](C3)N(CC3CCC3)C4=O)oc12
InChIInChI=1S/C22H26N2O3/c1-14-4-2-7-16-10-19(27-20(14)16)22(26)23-12-17-8-9-18(13-23)24(21(17)25)11-15-5-3-6-15/h2,4,7,10,15,17-18H,3,5-6,8-9,11-13H2,1H3/t17-,18+/m0/s1
InChIKeyYQFYOXDTXYXXDZ-ZWKOTPCHSA-N
XLogP3.60
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-6-(cyclobutylmethyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748550
[3-(methylamino)piperidin-1-yl]-(7-methyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119492910
(3S,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950344
2-cyclohexyl-1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 115808413
(1S,5R)-6-(cyclobutylmethyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72941283
(1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133116304
[3-(3-ethylphenoxy)azetidin-1-yl]-(7-methyl-1-benzofuran-2-yl)methanone
CID 77078846
(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748467
(1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70720042
[4-(4-methoxyphenyl)piperazin-1-yl]-(7-methyl-1-benzofuran-2-yl)methanone
CID 48981638
(1S,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70749102
(7-methyl-1-benzofuran-2-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95354054

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70752148) is (1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1cccc2cc(C(=O)N3C[C@@H]4CC[C@H](C3)N(CC3CCC3)C4=O)oc12.
What is the InChIKey of (1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is YQFYOXDTXYXXDZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-14-4-2-7-16-10-19(27-20(14)16)22(26)23-12-17-8-9-18(13-23)24(21(17)25)11-15-5-3-6-15/h2,4,7,10,15,17-18H,3,5-6,8-9,11-13H2,1H3/t17-,18+/m0/s1.
What are the key properties of (1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 366.46 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70752148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).