(5S)-5-[5-(1,4-diazepan-1-ylmethyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione

C17H20N4O3 — CID 143989291

IUPAC(5S)-5-[5-(1,4-diazepan-1-ylmethyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](c2cc3cc(CN4CCCNCC4)ccc3o2)N1
InChIInChI=1S/C17H20N4O3/c22-16-15(19-17(23)20-16)14-9-12-8-11(2-3-13(12)24-14)10-21-6-1-4-18-5-7-21/h2-3,8-9,15,18H,1,4-7,10H2,(H2,19,20,22,23)/t15-/m0/s1
InChIKeyLWJIKZALHNNZRO-HNNXBMFYSA-N
MW328.37 g/mol
LogP1.11
Rot. Bonds3

About (5S)-5-[5-(1,4-diazepan-1-ylmethyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione

(5S)-5-[5-(1,4-diazepan-1-ylmethyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione (PubChem CID 143989291) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (5S)-5-[5-(1,4-diazepan-1-ylmethyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[5-(1,4-diazepan-1-ylmethyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione
PubChem CID143989291
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(5S)-5-[5-(1,4-diazepan-1-ylmethyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](c2cc3cc(CN4CCCNCC4)ccc3o2)N1
InChIInChI=1S/C17H20N4O3/c22-16-15(19-17(23)20-16)14-9-12-8-11(2-3-13(12)24-14)10-21-6-1-4-18-5-7-21/h2-3,8-9,15,18H,1,4-7,10H2,(H2,19,20,22,23)/t15-/m0/s1
InChIKeyLWJIKZALHNNZRO-HNNXBMFYSA-N
XLogP1.11
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,4-diazepan-1-ylmethyl)-2-piperidin-4-yl-1,3-benzoxazole
CID 83949548
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline
CID 83949534
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole
CID 112719850
4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline
CID 11375545
5-(5-fluorofuro[2,3-c]pyridin-2-yl)imidazolidine-2,4-dione
CID 143990076
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
CID 57281741

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(1,4-diazepan-1-ylmethyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[5-(1,4-diazepan-1-ylmethyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione (CID 143989291) is (5S)-5-[5-(1,4-diazepan-1-ylmethyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[5-(1,4-diazepan-1-ylmethyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[5-(1,4-diazepan-1-ylmethyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione is O=C1NC(=O)[C@H](c2cc3cc(CN4CCCNCC4)ccc3o2)N1.
What is the InChIKey of (5S)-5-[5-(1,4-diazepan-1-ylmethyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione?
The InChIKey is LWJIKZALHNNZRO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N4O3/c22-16-15(19-17(23)20-16)14-9-12-8-11(2-3-13(12)24-14)10-21-6-1-4-18-5-7-21/h2-3,8-9,15,18H,1,4-7,10H2,(H2,19,20,22,23)/t15-/m0/s1.
What are the key properties of (5S)-5-[5-(1,4-diazepan-1-ylmethyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione?
(5S)-5-[5-(1,4-diazepan-1-ylmethyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione has a molecular weight of 328.37 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-(1,4-diazepan-1-ylmethyl)-1-benzofuran-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 143989291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).