(4-benzyl-1,4-diazepan-1-yl)-[(1R,2S)-2-(oxan-4-yl)cyclopropyl]methanone

C21H30N2O2 — CID 136584809

IUPAC(4-benzyl-1,4-diazepan-1-yl)-[(1R,2S)-2-(oxan-4-yl)cyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1C1CCOCC1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H30N2O2/c24-21(20-15-19(20)18-7-13-25-14-8-18)23-10-4-9-22(11-12-23)16-17-5-2-1-3-6-17/h1-3,5-6,18-20H,4,7-16H2/t19-,20+/m0/s1
InChIKeyFDARAYGPTWGEEN-VQTJNVASSA-N
MW342.48 g/mol
LogP2.78
Rot. Bonds4

About (4-benzyl-1,4-diazepan-1-yl)-[(1R,2S)-2-(oxan-4-yl)cyclopropyl]methanone

(4-benzyl-1,4-diazepan-1-yl)-[(1R,2S)-2-(oxan-4-yl)cyclopropyl]methanone (PubChem CID 136584809) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-[(1R,2S)-2-(oxan-4-yl)cyclopropyl]methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-[(1R,2S)-2-(oxan-4-yl)cyclopropyl]methanone
PubChem CID136584809
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-[(1R,2S)-2-(oxan-4-yl)cyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1C1CCOCC1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H30N2O2/c24-21(20-15-19(20)18-7-13-25-14-8-18)23-10-4-9-22(11-12-23)16-17-5-2-1-3-6-17/h1-3,5-6,18-20H,4,7-16H2/t19-,20+/m0/s1
InChIKeyFDARAYGPTWGEEN-VQTJNVASSA-N
XLogP2.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
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CID 120782467
(4-aminooxolan-3-yl)-(4-benzylpiperazin-1-yl)methanone
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2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
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(4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
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CID 55446651
2-(4-benzylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
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CID 108987856
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
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(4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[(1R,2S)-2-(oxan-4-yl)cyclopropyl]methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-[(1R,2S)-2-(oxan-4-yl)cyclopropyl]methanone (CID 136584809) is (4-benzyl-1,4-diazepan-1-yl)-[(1R,2S)-2-(oxan-4-yl)cyclopropyl]methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-[(1R,2S)-2-(oxan-4-yl)cyclopropyl]methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-[(1R,2S)-2-(oxan-4-yl)cyclopropyl]methanone is O=C([C@@H]1C[C@H]1C1CCOCC1)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-[(1R,2S)-2-(oxan-4-yl)cyclopropyl]methanone?
The InChIKey is FDARAYGPTWGEEN-VQTJNVASSA-N. The full InChI is InChI=1S/C21H30N2O2/c24-21(20-15-19(20)18-7-13-25-14-8-18)23-10-4-9-22(11-12-23)16-17-5-2-1-3-6-17/h1-3,5-6,18-20H,4,7-16H2/t19-,20+/m0/s1.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-[(1R,2S)-2-(oxan-4-yl)cyclopropyl]methanone?
(4-benzyl-1,4-diazepan-1-yl)-[(1R,2S)-2-(oxan-4-yl)cyclopropyl]methanone has a molecular weight of 342.48 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,4-diazepan-1-yl)-[(1R,2S)-2-(oxan-4-yl)cyclopropyl]methanone is sourced from PubChem (CID 136584809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).