4-ethyl-3-(3-methoxyphenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1,4-diazepan-2-one

C28H34N4O3 — CID 175035179

IUPAC4-ethyl-3-(3-methoxyphenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1,4-diazepan-2-one
SMILESCCN1CCCN(c2ccc(-c3cnn(C4CCCCO4)c3)cc2)C(=O)C1c1cccc(OC)c1
InChIInChI=1S/C28H34N4O3/c1-3-30-15-7-16-31(28(33)27(30)22-8-6-9-25(18-22)34-2)24-13-11-21(12-14-24)23-19-29-32(20-23)26-10-4-5-17-35-26/h6,8-9,11-14,18-20,26-27H,3-5,7,10,15-17H2,1-2H3
InChIKeyAMGAYPDWSRDPLU-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.06
Rot. Bonds6

About 4-ethyl-3-(3-methoxyphenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1,4-diazepan-2-one

4-ethyl-3-(3-methoxyphenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1,4-diazepan-2-one (PubChem CID 175035179) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-ethyl-3-(3-methoxyphenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-ethyl-3-(3-methoxyphenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1,4-diazepan-2-one
PubChem CID175035179
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name4-ethyl-3-(3-methoxyphenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1,4-diazepan-2-one
SMILESCCN1CCCN(c2ccc(-c3cnn(C4CCCCO4)c3)cc2)C(=O)C1c1cccc(OC)c1
InChIInChI=1S/C28H34N4O3/c1-3-30-15-7-16-31(28(33)27(30)22-8-6-9-25(18-22)34-2)24-13-11-21(12-14-24)23-19-29-32(20-23)26-10-4-5-17-35-26/h6,8-9,11-14,18-20,26-27H,3-5,7,10,15-17H2,1-2H3
InChIKeyAMGAYPDWSRDPLU-UHFFFAOYSA-N
XLogP5.06
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(3-methoxyphenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1,4-diazepan-2-one?
The IUPAC name of 4-ethyl-3-(3-methoxyphenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1,4-diazepan-2-one (CID 175035179) is 4-ethyl-3-(3-methoxyphenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-ethyl-3-(3-methoxyphenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-ethyl-3-(3-methoxyphenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1,4-diazepan-2-one is CCN1CCCN(c2ccc(-c3cnn(C4CCCCO4)c3)cc2)C(=O)C1c1cccc(OC)c1.
What is the InChIKey of 4-ethyl-3-(3-methoxyphenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1,4-diazepan-2-one?
The InChIKey is AMGAYPDWSRDPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-3-30-15-7-16-31(28(33)27(30)22-8-6-9-25(18-22)34-2)24-13-11-21(12-14-24)23-19-29-32(20-23)26-10-4-5-17-35-26/h6,8-9,11-14,18-20,26-27H,3-5,7,10,15-17H2,1-2H3.
What are the key properties of 4-ethyl-3-(3-methoxyphenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1,4-diazepan-2-one?
4-ethyl-3-(3-methoxyphenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1,4-diazepan-2-one has a molecular weight of 474.61 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-methoxyphenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1,4-diazepan-2-one is sourced from PubChem (CID 175035179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).