[(1R,2S)-2-(furan-2-yl)cyclopropyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

C20H24N2O3 — CID 95588070

IUPAC[(1R,2S)-2-(furan-2-yl)cyclopropyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)[C@@H]3C[C@@H]3c3ccco3)CC2)cc1
InChIInChI=1S/C20H24N2O3/c1-24-16-7-5-15(6-8-16)21-9-3-10-22(12-11-21)20(23)18-14-17(18)19-4-2-13-25-19/h2,4-8,13,17-18H,3,9-12,14H2,1H3/t17-,18+/m0/s1
InChIKeyXFCUYSHTBIFYJM-ZWKOTPCHSA-N
MW340.42 g/mol
LogP3.13
Rot. Bonds4

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

[(1R,2S)-2-(furan-2-yl)cyclopropyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 95588070) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is [(1R,2S)-2-(furan-2-yl)cyclopropyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2S)-2-(furan-2-yl)cyclopropyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
PubChem CID95588070
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name[(1R,2S)-2-(furan-2-yl)cyclopropyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)[C@@H]3C[C@@H]3c3ccco3)CC2)cc1
InChIInChI=1S/C20H24N2O3/c1-24-16-7-5-15(6-8-16)21-9-3-10-22(12-11-21)20(23)18-14-17(18)19-4-2-13-25-19/h2,4-8,13,17-18H,3,9-12,14H2,1H3/t17-,18+/m0/s1
InChIKeyXFCUYSHTBIFYJM-ZWKOTPCHSA-N
XLogP3.13
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze [(1R,2S)-2-(furan-2-yl)cyclopropyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[(1R,2R)-2-(furan-2-yl)cyclopropyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 95588006
aziridin-1-yl-[2-(furan-2-yl)cyclopropyl]methanone
CID 130606481
[(1R,2R)-2-(furan-2-yl)cyclopropyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 95588176
[2-(furan-2-yl)cyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 56820493
[2-(2-chlorophenyl)cyclopropyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51291775
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 98330437
ethyl 4-[(1S,2R)-2-(furan-2-yl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 97029153
[1-[2-(furan-2-yl)cyclopropanecarbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 75417680
[1-[(1R,2S)-2-(furan-2-yl)cyclopropanecarbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 95179871
[(3R)-1-[(1S,2R)-2-(furan-2-yl)cyclopropanecarbonyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 99845766
[(1S,2R)-2-(furan-2-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 95588003
N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 55918145

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(furan-2-yl)cyclopropyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(1R,2S)-2-(furan-2-yl)cyclopropyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (CID 95588070) is [(1R,2S)-2-(furan-2-yl)cyclopropyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(1R,2S)-2-(furan-2-yl)cyclopropyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(1R,2S)-2-(furan-2-yl)cyclopropyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is COc1ccc(N2CCCN(C(=O)[C@@H]3C[C@@H]3c3ccco3)CC2)cc1.
What is the InChIKey of [(1R,2S)-2-(furan-2-yl)cyclopropyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is XFCUYSHTBIFYJM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-24-16-7-5-15(6-8-16)21-9-3-10-22(12-11-21)20(23)18-14-17(18)19-4-2-13-25-19/h2,4-8,13,17-18H,3,9-12,14H2,1H3/t17-,18+/m0/s1.
What are the key properties of [(1R,2S)-2-(furan-2-yl)cyclopropyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
[(1R,2S)-2-(furan-2-yl)cyclopropyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 340.42 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(furan-2-yl)cyclopropyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 95588070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).