[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone

C21H30N2O2 — CID 98790873

IUPAC[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
SMILESO=C([C@H]1C[C@H]2CC[C@H]1O2)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C21H30N2O2/c24-21(19-16-18-9-10-20(19)25-18)23-13-5-12-22(14-15-23)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,18-20H,4-5,8-16H2/t18-,19+,20-/m1/s1
InChIKeyLZWAOUJHJPLQTD-HSALFYBXSA-N
MW342.48 g/mol
LogP2.72
Rot. Bonds5

About [(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone

[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone (PubChem CID 98790873) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is [(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
PubChem CID98790873
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
SMILESO=C([C@H]1C[C@H]2CC[C@H]1O2)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C21H30N2O2/c24-21(19-16-18-9-10-20(19)25-18)23-13-5-12-22(14-15-23)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,18-20H,4-5,8-16H2/t18-,19+,20-/m1/s1
InChIKeyLZWAOUJHJPLQTD-HSALFYBXSA-N
XLogP2.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 98779918
(3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 91660417
1-methyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
CID 70763389
(4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
CID 71993193
azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone
CID 2930874
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 70779237
(2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 70764595
(4-benzyl-1,4-diazepan-1-yl)-[(1R,2S)-2-(oxan-4-yl)cyclopropyl]methanone
CID 136584809
2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 75449499
1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 111916363
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide
CID 122556951

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone (CID 98790873) is [(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone is O=C([C@H]1C[C@H]2CC[C@H]1O2)N1CCCN(CCCc2ccccc2)CC1.
What is the InChIKey of [(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is LZWAOUJHJPLQTD-HSALFYBXSA-N. The full InChI is InChI=1S/C21H30N2O2/c24-21(19-16-18-9-10-20(19)25-18)23-13-5-12-22(14-15-23)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,18-20H,4-5,8-16H2/t18-,19+,20-/m1/s1.
What are the key properties of [(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 342.48 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 98790873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).