1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one

C27H28N2O4 — CID 171134729

IUPAC1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
SMILESCOc1ccc(C=CC(=O)N2CCC(=O)N(Cc3ccc4ccccc4c3)CC2)cc1OC
InChIInChI=1S/C27H28N2O4/c1-32-24-11-8-20(18-25(24)33-2)9-12-26(30)28-14-13-27(31)29(16-15-28)19-21-7-10-22-5-3-4-6-23(22)17-21/h3-12,17-18H,13-16,19H2,1-2H3
InChIKeyWUOMJRWSLOISIT-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.13
Rot. Bonds6

About 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one

1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one (PubChem CID 171134729) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
PubChem CID171134729
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
SMILESCOc1ccc(C=CC(=O)N2CCC(=O)N(Cc3ccc4ccccc4c3)CC2)cc1OC
InChIInChI=1S/C27H28N2O4/c1-32-24-11-8-20(18-25(24)33-2)9-12-26(30)28-14-13-27(31)29(16-15-28)19-21-7-10-22-5-3-4-6-23(22)17-21/h3-12,17-18H,13-16,19H2,1-2H3
InChIKeyWUOMJRWSLOISIT-UHFFFAOYSA-N
XLogP4.13
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 42275769
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
CID 765144
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 74501370
3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788106
3-(3,4-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one
CID 70430326
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
methyl (E)-3-[3-methoxy-4-(2-naphthalen-2-ylacetyl)oxyphenyl]prop-2-enoate
CID 36832775
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763833

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one (CID 171134729) is 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one is COc1ccc(C=CC(=O)N2CCC(=O)N(Cc3ccc4ccccc4c3)CC2)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one?
The InChIKey is WUOMJRWSLOISIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-32-24-11-8-20(18-25(24)33-2)9-12-26(30)28-14-13-27(31)29(16-15-28)19-21-7-10-22-5-3-4-6-23(22)17-21/h3-12,17-18H,13-16,19H2,1-2H3.
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one?
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one has a molecular weight of 444.53 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 171134729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).