3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid

C15H18N2O3 — CID 77066548

IUPAC3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CN2CCCNC(=O)C2)cc1
InChIInChI=1S/C15H18N2O3/c18-14-11-17(9-1-8-16-14)10-13-4-2-12(3-5-13)6-7-15(19)20/h2-7H,1,8-11H2,(H,16,18)(H,19,20)
InChIKeyYMCPXRQMXGMUFG-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.11
Rot. Bonds4

About 3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid

3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 77066548) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID77066548
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CN2CCCNC(=O)C2)cc1
InChIInChI=1S/C15H18N2O3/c18-14-11-17(9-1-8-16-14)10-13-4-2-12(3-5-13)6-7-15(19)20/h2-7H,1,8-11H2,(H,16,18)(H,19,20)
InChIKeyYMCPXRQMXGMUFG-UHFFFAOYSA-N
XLogP1.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one
CID 65361416
(E)-3-[2-(3-oxo-1,4-diazepan-1-yl)pyrimidin-5-yl]prop-2-enoic acid
CID 113388433
3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]prop-2-enoic acid
CID 76909190
(E)-3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]prop-2-enoic acid
CID 115561317
4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361460
3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909265
3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171
4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 77066399
(E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633917
3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76952602
2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 107879420
(E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375487

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid (CID 77066548) is 3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CN2CCCNC(=O)C2)cc1.
What is the InChIKey of 3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is YMCPXRQMXGMUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14-11-17(9-1-8-16-14)10-13-4-2-12(3-5-13)6-7-15(19)20/h2-7H,1,8-11H2,(H,16,18)(H,19,20).
What are the key properties of 3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77066548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).