1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one

C16H18N2O4 — CID 56821206

IUPAC1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one
SMILESCOc1ccc2oc(C)c(C(=O)N3CCNC(=O)CC3)c2c1
InChIInChI=1S/C16H18N2O4/c1-10-15(12-9-11(21-2)3-4-13(12)22-10)16(20)18-7-5-14(19)17-6-8-18/h3-4,9H,5-8H2,1-2H3,(H,17,19)
InChIKeyAVRLFZGYLURSFJ-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.71
Rot. Bonds2

About 1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one

1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one (PubChem CID 56821206) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one
PubChem CID56821206
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one
SMILESCOc1ccc2oc(C)c(C(=O)N3CCNC(=O)CC3)c2c1
InChIInChI=1S/C16H18N2O4/c1-10-15(12-9-11(21-2)3-4-13(12)22-10)16(20)18-7-5-14(19)17-6-8-18/h3-4,9H,5-8H2,1-2H3,(H,17,19)
InChIKeyAVRLFZGYLURSFJ-UHFFFAOYSA-N
XLogP1.71
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]propanamide
CID 95346522
(5-methoxy-2-methyl-1-benzofuran-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 589845
4-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 75415390
(2R)-4-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)morpholine-2-carboxylic acid
CID 125151943
N-cyclopropyl-2-[4-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]acetamide
CID 55790290
N-(2,6-dimethylphenyl)-2-[4-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]acetamide
CID 55789606
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone
CID 94487519
1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one
CID 62047124
1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one
CID 110727928
(3S,6R)-1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxamide
CID 95585461
5-(4-methoxyphenoxy)-2-methyl-1-benzofuran-3-carboxylic acid
CID 177038641
(5-methoxy-2-methyl-1-benzofuran-3-yl)-phenylmethanone
CID 900013

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one (CID 56821206) is 1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one is COc1ccc2oc(C)c(C(=O)N3CCNC(=O)CC3)c2c1.
What is the InChIKey of 1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one?
The InChIKey is AVRLFZGYLURSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10-15(12-9-11(21-2)3-4-13(12)22-10)16(20)18-7-5-14(19)17-6-8-18/h3-4,9H,5-8H2,1-2H3,(H,17,19).
What are the key properties of 1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one?
1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one has a molecular weight of 302.33 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 56821206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).