1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one

C15H20N2O5 — CID 110727928

IUPAC1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one
SMILESCOc1cc(C(=O)N2CCNC(=O)CC2)cc(OC)c1OC
InChIInChI=1S/C15H20N2O5/c1-20-11-8-10(9-12(21-2)14(11)22-3)15(19)17-6-4-13(18)16-5-7-17/h8-9H,4-7H2,1-3H3,(H,16,18)
InChIKeyYEGMVHRARYWNOB-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.67
Rot. Bonds4

About 1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one

1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one (PubChem CID 110727928) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one
PubChem CID110727928
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one
SMILESCOc1cc(C(=O)N2CCNC(=O)CC2)cc(OC)c1OC
InChIInChI=1S/C15H20N2O5/c1-20-11-8-10(9-12(21-2)14(11)22-3)15(19)17-6-4-13(18)16-5-7-17/h8-9H,4-7H2,1-3H3,(H,16,18)
InChIKeyYEGMVHRARYWNOB-UHFFFAOYSA-N
XLogP0.67
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one
CID 62047124
1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one
CID 60707925
4-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)piperazin-2-one
CID 31095582
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 55556525
1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoyl]-1,4-diazepan-5-one
CID 75418100
3,3-dimethyl-4-(3,4,5-trimethoxybenzoyl)piperazin-2-one
CID 16863762
(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 80656388
(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274
(4-methylsulfonylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 1148012
(4-cyclopropylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110708525
1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 62045064

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one (CID 110727928) is 1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one is COc1cc(C(=O)N2CCNC(=O)CC2)cc(OC)c1OC.
What is the InChIKey of 1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one?
The InChIKey is YEGMVHRARYWNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-20-11-8-10(9-12(21-2)14(11)22-3)15(19)17-6-4-13(18)16-5-7-17/h8-9H,4-7H2,1-3H3,(H,16,18).
What are the key properties of 1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one?
1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one has a molecular weight of 308.33 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 110727928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).