1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one

C20H29N3O3 — CID 120790290

IUPAC1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESNC[C@H]1CC[C@@H](C(=O)N2CCCN(C(=O)CCc3ccccc3)CC2)O1
InChIInChI=1S/C20H29N3O3/c21-15-17-8-9-18(26-17)20(25)23-12-4-11-22(13-14-23)19(24)10-7-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,21H2/t17-,18+/m1/s1
InChIKeyJVCWEBHEHSJUSQ-MSOLQXFVSA-N
MW359.47 g/mol
LogP1.19
Rot. Bonds5

About 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one

1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one (PubChem CID 120790290) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
PubChem CID120790290
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESNC[C@H]1CC[C@@H](C(=O)N2CCCN(C(=O)CCc3ccccc3)CC2)O1
InChIInChI=1S/C20H29N3O3/c21-15-17-8-9-18(26-17)20(25)23-12-4-11-22(13-14-23)19(24)10-7-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,21H2/t17-,18+/m1/s1
InChIKeyJVCWEBHEHSJUSQ-MSOLQXFVSA-N
XLogP1.19
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one with MolForge

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Related Compounds

1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(2-chlorophenyl)ethanone
CID 120790270
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-benzyl-3,3-dimethylpiperazin-1-yl)methanone
CID 120800062
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone
CID 120787190
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 120797158
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2-benzylpiperidin-1-yl)methanone;hydrochloride
CID 120791287
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120795669
1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 71975296
3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119306810
1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 119754744
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-cyclohexylethanone
CID 120791454
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-phenylacetamide
CID 120797578
[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-cyclohexylmethanone
CID 120790356

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one (CID 120790290) is 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one is NC[C@H]1CC[C@@H](C(=O)N2CCCN(C(=O)CCc3ccccc3)CC2)O1.
What is the InChIKey of 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The InChIKey is JVCWEBHEHSJUSQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H29N3O3/c21-15-17-8-9-18(26-17)20(25)23-12-4-11-22(13-14-23)19(24)10-7-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,21H2/t17-,18+/m1/s1.
What are the key properties of 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one has a molecular weight of 359.47 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 120790290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).