5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one

C19H19N3O5 — CID 110807809

IUPAC5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C(=O)N3CCCN(C(=O)c4ccco4)CC3)cc21
InChIInChI=1S/C19H19N3O5/c1-20-14-12-13(5-6-15(14)27-19(20)25)17(23)21-7-3-8-22(10-9-21)18(24)16-4-2-11-26-16/h2,4-6,11-12H,3,7-10H2,1H3
InChIKeyKUKCOYXOIWFYSV-UHFFFAOYSA-N
MW369.38 g/mol
LogP1.71
Rot. Bonds2

About 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one

5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 110807809) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID110807809
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C(=O)N3CCCN(C(=O)c4ccco4)CC3)cc21
InChIInChI=1S/C19H19N3O5/c1-20-14-12-13(5-6-15(14)27-19(20)25)17(23)21-7-3-8-22(10-9-21)18(24)16-4-2-11-26-16/h2,4-6,11-12H,3,7-10H2,1H3
InChIKeyKUKCOYXOIWFYSV-UHFFFAOYSA-N
XLogP1.71
TPSA88.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
CID 110683258
methyl 4-(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)piperazine-1-carboxylate
CID 110803359
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 110807796
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110798012
6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
CID 110807395
azepan-1-yl(furan-2-yl)methanone
CID 5200992
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108544705
6-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 53107533
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108544708
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796817
N-[4-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]methanesulfonamide
CID 108544713
N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166407190

Frequently Asked Questions

What is the IUPAC name of 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one (CID 110807809) is 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(C(=O)N3CCCN(C(=O)c4ccco4)CC3)cc21.
What is the InChIKey of 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is KUKCOYXOIWFYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-20-14-12-13(5-6-15(14)27-19(20)25)17(23)21-7-3-8-22(10-9-21)18(24)16-4-2-11-26-16/h2,4-6,11-12H,3,7-10H2,1H3.
What are the key properties of 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one?
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 369.38 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 110807809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).