[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-1-yl]methanone

C20H30N2O3 — CID 137345424

IUPAC[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-1-yl]methanone
SMILESCOCC1(C(=O)N2CCCN(C(=O)[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)CCC1
InChIInChI=1S/C20H30N2O3/c1-25-14-20(6-2-7-20)19(24)22-9-3-8-21(10-11-22)18(23)17-13-15-4-5-16(17)12-15/h4-5,15-17H,2-3,6-14H2,1H3/t15-,16+,17-/m1/s1
InChIKeyNOUWKBBXSJFTTF-IXDOHACOSA-N
MW346.47 g/mol
LogP2.08
Rot. Bonds4

About [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-1-yl]methanone

[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-1-yl]methanone (PubChem CID 137345424) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-1-yl]methanone
PubChem CID137345424
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-1-yl]methanone
SMILESCOCC1(C(=O)N2CCCN(C(=O)[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)CCC1
InChIInChI=1S/C20H30N2O3/c1-25-14-20(6-2-7-20)19(24)22-9-3-8-21(10-11-22)18(23)17-13-15-4-5-16(17)12-15/h4-5,15-17H,2-3,6-14H2,1H3/t15-,16+,17-/m1/s1
InChIKeyNOUWKBBXSJFTTF-IXDOHACOSA-N
XLogP2.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-(adamantane-1-carbonyl)piperazin-1-yl]-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 98329668
2-bicyclo[2.2.1]hept-5-enyl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551690
[1-(methoxymethyl)cyclobutyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 135165747
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-bicyclo[2.2.1]hept-5-enyl-[4,4-bis(hydroxymethyl)piperidin-1-yl]methanone
CID 158177900
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 98330437
2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone
CID 140837318
(2-amino-1,3-thiazol-4-yl)-[4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-1-yl]methanone
CID 137342240
[4-(1H-imidazol-2-yl)piperidin-1-yl]-[1-(methoxymethyl)cyclobutyl]methanone
CID 74243551
[4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 120624280
[4-(methoxymethyl)piperidin-4-yl]-(1,4-thiazepan-4-yl)methanone;hydrochloride
CID 120648013
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone
CID 46972616
2-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 120640227

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-1-yl]methanone (CID 137345424) is [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-1-yl]methanone is COCC1(C(=O)N2CCCN(C(=O)[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)CCC1.
What is the InChIKey of [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is NOUWKBBXSJFTTF-IXDOHACOSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-25-14-20(6-2-7-20)19(24)22-9-3-8-21(10-11-22)18(23)17-13-15-4-5-16(17)12-15/h4-5,15-17H,2-3,6-14H2,1H3/t15-,16+,17-/m1/s1.
What are the key properties of [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-1-yl]methanone?
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 346.47 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 137345424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).