4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile

C27H27N3O5 — CID 46103448

IUPAC4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile
SMILESCOc1cccc(COc2coc(CN3CCCN(C(=O)c4ccc(C#N)cc4)CC3)cc2=O)c1
InChIInChI=1S/C27H27N3O5/c1-33-23-5-2-4-21(14-23)18-35-26-19-34-24(15-25(26)31)17-29-10-3-11-30(13-12-29)27(32)22-8-6-20(16-28)7-9-22/h2,4-9,14-15,19H,3,10-13,17-18H2,1H3
InChIKeyVPPNBZCQTCRGTM-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.45
Rot. Bonds7

About 4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile

4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile (PubChem CID 46103448) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile
PubChem CID46103448
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile
SMILESCOc1cccc(COc2coc(CN3CCCN(C(=O)c4ccc(C#N)cc4)CC3)cc2=O)c1
InChIInChI=1S/C27H27N3O5/c1-33-23-5-2-4-21(14-23)18-35-26-19-34-24(15-25(26)31)17-29-10-3-11-30(13-12-29)27(32)22-8-6-20(16-28)7-9-22/h2,4-9,14-15,19H,3,10-13,17-18H2,1H3
InChIKeyVPPNBZCQTCRGTM-UHFFFAOYSA-N
XLogP3.45
TPSA96.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile with MolForge

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Related Compounds

2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one
CID 46103450
2-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one
CID 46103447
4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 38046638
ethyl 4-[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-carbonyl]piperazine-1-carboxylate
CID 42227317
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134001201
[4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323232
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
[3-[4-[[5-[[4-(2-cyanophenyl)phenyl]methoxy]-4-oxopyran-2-yl]methyl]piperazine-1-carbonyl]-2-methylphenyl] acetate
CID 46084094
2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile
CID 46084090
3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47536123

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile (CID 46103448) is 4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile is COc1cccc(COc2coc(CN3CCCN(C(=O)c4ccc(C#N)cc4)CC3)cc2=O)c1.
What is the InChIKey of 4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile?
The InChIKey is VPPNBZCQTCRGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-33-23-5-2-4-21(14-23)18-35-26-19-34-24(15-25(26)31)17-29-10-3-11-30(13-12-29)27(32)22-8-6-20(16-28)7-9-22/h2,4-9,14-15,19H,3,10-13,17-18H2,1H3.
What are the key properties of 4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile?
4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile has a molecular weight of 473.53 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile is sourced from PubChem (CID 46103448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).