1-[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one

C22H30N2O3 — CID 52511912

IUPAC1-[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCN(C(=O)[C@H]3CC=CCC3)CC2)cc1
InChIInChI=1S/C22H30N2O3/c1-27-20-11-8-18(9-12-20)10-13-21(25)23-14-5-15-24(17-16-23)22(26)19-6-3-2-4-7-19/h2-3,8-9,11-12,19H,4-7,10,13-17H2,1H3/t19-/m0/s1
InChIKeyIUPIXGQWBIKENQ-IBGZPJMESA-N
MW370.49 g/mol
LogP3.05
Rot. Bonds5

About 1-[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one

1-[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 52511912) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID52511912
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name1-[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCN(C(=O)[C@H]3CC=CCC3)CC2)cc1
InChIInChI=1S/C22H30N2O3/c1-27-20-11-8-18(9-12-20)10-13-21(25)23-14-5-15-24(17-16-23)22(26)19-6-3-2-4-7-19/h2-3,8-9,11-12,19H,4-7,10,13-17H2,1H3/t19-/m0/s1
InChIKeyIUPIXGQWBIKENQ-IBGZPJMESA-N
XLogP3.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110346884
3-(4-methoxyphenyl)-1-[4-(piperidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119311324
1-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119762598
3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119311328
3-(4-methoxyphenyl)-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119754727
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110806425
ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110799154
3-(4-methoxyphenyl)-1-[4-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 120626309
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110364752
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110801591
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
1-cyclopropyl-4-[4-[3-(4-methoxyphenyl)propanoyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 48873833

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 52511912) is 1-[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCCN(C(=O)[C@H]3CC=CCC3)CC2)cc1.
What is the InChIKey of 1-[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is IUPIXGQWBIKENQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N2O3/c1-27-20-11-8-18(9-12-20)10-13-21(25)23-14-5-15-24(17-16-23)22(26)19-6-3-2-4-7-19/h2-3,8-9,11-12,19H,4-7,10,13-17H2,1H3/t19-/m0/s1.
What are the key properties of 1-[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 370.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 52511912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).