[(1S,2S)-2-(furan-2-yl)cyclopropyl]-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone

C18H24N4O2 — CID 95601956

IUPAC[(1S,2S)-2-(furan-2-yl)cyclopropyl]-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCn1ccnc1CN1CCCN(C(=O)[C@H]2C[C@@H]2c2ccco2)CC1
InChIInChI=1S/C18H24N4O2/c1-20-8-5-19-17(20)13-21-6-3-7-22(10-9-21)18(23)15-12-14(15)16-4-2-11-24-16/h2,4-5,8,11,14-15H,3,6-7,9-10,12-13H2,1H3/t14-,15-/m0/s1
InChIKeyQRYVDURIEWXNFP-GJZGRUSLSA-N
MW328.42 g/mol
LogP1.85
Rot. Bonds4

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

[(1S,2S)-2-(furan-2-yl)cyclopropyl]-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 95601956) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is [(1S,2S)-2-(furan-2-yl)cyclopropyl]-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2S)-2-(furan-2-yl)cyclopropyl]-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID95601956
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name[(1S,2S)-2-(furan-2-yl)cyclopropyl]-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCn1ccnc1CN1CCCN(C(=O)[C@H]2C[C@@H]2c2ccco2)CC1
InChIInChI=1S/C18H24N4O2/c1-20-8-5-19-17(20)13-21-6-3-7-22(10-9-21)18(23)15-12-14(15)16-4-2-11-24-16/h2,4-5,8,11,14-15H,3,6-7,9-10,12-13H2,1H3/t14-,15-/m0/s1
InChIKeyQRYVDURIEWXNFP-GJZGRUSLSA-N
XLogP1.85
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,2R)-2-(furan-2-yl)cyclopropyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 95588197
aziridin-1-yl-[2-(furan-2-yl)cyclopropyl]methanone
CID 130606481
[(1R,2R)-2-(furan-2-yl)cyclopropyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 95588252
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(1S,2R)-2-(furan-2-yl)cyclopropyl]methanone
CID 95588558
[(1S,2R)-2-(furan-2-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 95588003
[(1R,2R)-2-(furan-2-yl)cyclopropyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 95588176
[(1S,2R)-2-(furan-2-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 95147947
ethyl 4-[(1S,2R)-2-(furan-2-yl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 97029153
[(1R,2S)-2-(furan-2-yl)cyclopropyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 95588070
[3-(furan-2-yl)phenyl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone
CID 77089548
[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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(furan-2-yl)cyclopropyl]-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(1S,2S)-2-(furan-2-yl)cyclopropyl]-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 95601956) is [(1S,2S)-2-(furan-2-yl)cyclopropyl]-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(1S,2S)-2-(furan-2-yl)cyclopropyl]-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(1S,2S)-2-(furan-2-yl)cyclopropyl]-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone is Cn1ccnc1CN1CCCN(C(=O)[C@H]2C[C@@H]2c2ccco2)CC1.
What is the InChIKey of [(1S,2S)-2-(furan-2-yl)cyclopropyl]-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is QRYVDURIEWXNFP-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-20-8-5-19-17(20)13-21-6-3-7-22(10-9-21)18(23)15-12-14(15)16-4-2-11-24-16/h2,4-5,8,11,14-15H,3,6-7,9-10,12-13H2,1H3/t14-,15-/m0/s1.
What are the key properties of [(1S,2S)-2-(furan-2-yl)cyclopropyl]-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
[(1S,2S)-2-(furan-2-yl)cyclopropyl]-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 328.42 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(furan-2-yl)cyclopropyl]-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 95601956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).