1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea

C18H20ClN3O5 — CID 167944055

IUPAC1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea
SMILESCc1cc(C(=O)NNC(=O)NCc2cc(Cl)c3c(c2)OCCCO3)c(C)o1
InChIInChI=1S/C18H20ClN3O5/c1-10-6-13(11(2)27-10)17(23)21-22-18(24)20-9-12-7-14(19)16-15(8-12)25-4-3-5-26-16/h6-8H,3-5,9H2,1-2H3,(H,21,23)(H2,20,22,24)
InChIKeySDSHRVLHCNDLIL-UHFFFAOYSA-N
MW393.83 g/mol
LogP2.86
Rot. Bonds3

About 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea

1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea (PubChem CID 167944055) has the molecular formula C18H20ClN3O5 and a molecular weight of 393.83 g/mol. Its IUPAC name is 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea.

Molecular Properties

Compound Name1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea
PubChem CID167944055
Molecular FormulaC18H20ClN3O5
Molecular Weight393.83 g/mol
Exact Mass393.11
IUPAC Name1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea
SMILESCc1cc(C(=O)NNC(=O)NCc2cc(Cl)c3c(c2)OCCCO3)c(C)o1
InChIInChI=1S/C18H20ClN3O5/c1-10-6-13(11(2)27-10)17(23)21-22-18(24)20-9-12-7-14(19)16-15(8-12)25-4-3-5-26-16/h6-8H,3-5,9H2,1-2H3,(H,21,23)(H2,20,22,24)
InChIKeySDSHRVLHCNDLIL-UHFFFAOYSA-N
XLogP2.86
TPSA101.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea?
The IUPAC name of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea (CID 167944055) is 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea.
What is the SMILES notation for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea?
The canonical SMILES for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea is Cc1cc(C(=O)NNC(=O)NCc2cc(Cl)c3c(c2)OCCCO3)c(C)o1.
What is the InChIKey of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea?
The InChIKey is SDSHRVLHCNDLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5/c1-10-6-13(11(2)27-10)17(23)21-22-18(24)20-9-12-7-14(19)16-15(8-12)25-4-3-5-26-16/h6-8H,3-5,9H2,1-2H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea?
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea has a molecular weight of 393.83 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea is sourced from PubChem (CID 167944055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).