1-[(3,5-dimethoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C26H29N3O3 — CID 110230115

IUPAC1-[(3,5-dimethoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1cc(CN2CCNC(=O)C(Cc3ccccc3-c3cccnc3)C2)cc(OC)c1
InChIInChI=1S/C26H29N3O3/c1-31-23-12-19(13-24(15-23)32-2)17-29-11-10-28-26(30)22(18-29)14-20-6-3-4-8-25(20)21-7-5-9-27-16-21/h3-9,12-13,15-16,22H,10-11,14,17-18H2,1-2H3,(H,28,30)
InChIKeyHSMCCKQPSAORBE-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.56
Rot. Bonds7

About 1-[(3,5-dimethoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

1-[(3,5-dimethoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230115) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230115
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1cc(CN2CCNC(=O)C(Cc3ccccc3-c3cccnc3)C2)cc(OC)c1
InChIInChI=1S/C26H29N3O3/c1-31-23-12-19(13-24(15-23)32-2)17-29-11-10-28-26(30)22(18-29)14-20-6-3-4-8-25(20)21-7-5-9-27-16-21/h3-9,12-13,15-16,22H,10-11,14,17-18H2,1-2H3,(H,28,30)
InChIKeyHSMCCKQPSAORBE-UHFFFAOYSA-N
XLogP3.56
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230103
(6R)-4-ethyl-1-[(4-methoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591655
1-[2-(3-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110245735
1-[(4-fluorophenyl)methyl]-4-methyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230121
(6S)-4-ethyl-1-(pyridin-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591666
(6S)-1-[2-(4-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595514
1-[(3-fluorophenyl)methyl]-4-methyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230128
(6S)-4-ethyl-1-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124989319
(6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587255
(6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595623
(6S)-4-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92589382
(6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92594502

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 110230115) is 1-[(3,5-dimethoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is COc1cc(CN2CCNC(=O)C(Cc3ccccc3-c3cccnc3)C2)cc(OC)c1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is HSMCCKQPSAORBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-31-23-12-19(13-24(15-23)32-2)17-29-11-10-28-26(30)22(18-29)14-20-6-3-4-8-25(20)21-7-5-9-27-16-21/h3-9,12-13,15-16,22H,10-11,14,17-18H2,1-2H3,(H,28,30).
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
1-[(3,5-dimethoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 431.54 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).