[4-[3-ethenyl-4-[(Z)-prop-1-enyl]benzoyl]-1,4-diazepan-1-yl]-phenylmethanone

C24H26N2O2 — CID 143728145

IUPAC[4-[3-ethenyl-4-[(Z)-prop-1-enyl]benzoyl]-1,4-diazepan-1-yl]-phenylmethanone
SMILESC=Cc1cc(C(=O)N2CCCN(C(=O)c3ccccc3)CC2)ccc1/C=C\C
InChIInChI=1S/C24H26N2O2/c1-3-9-20-12-13-22(18-19(20)4-2)24(28)26-15-8-14-25(16-17-26)23(27)21-10-6-5-7-11-21/h3-7,9-13,18H,2,8,14-17H2,1H3/b9-3-
InChIKeyHEKXOJSVUAXXQB-OQFOIZHKSA-N
MW374.48 g/mol
LogP4.35
Rot. Bonds4

About [4-[3-ethenyl-4-[(Z)-prop-1-enyl]benzoyl]-1,4-diazepan-1-yl]-phenylmethanone

[4-[3-ethenyl-4-[(Z)-prop-1-enyl]benzoyl]-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 143728145) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is [4-[3-ethenyl-4-[(Z)-prop-1-enyl]benzoyl]-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-ethenyl-4-[(Z)-prop-1-enyl]benzoyl]-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID143728145
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name[4-[3-ethenyl-4-[(Z)-prop-1-enyl]benzoyl]-1,4-diazepan-1-yl]-phenylmethanone
SMILESC=Cc1cc(C(=O)N2CCCN(C(=O)c3ccccc3)CC2)ccc1/C=C\C
InChIInChI=1S/C24H26N2O2/c1-3-9-20-12-13-22(18-19(20)4-2)24(28)26-15-8-14-25(16-17-26)23(27)21-10-6-5-7-11-21/h3-7,9-13,18H,2,8,14-17H2,1H3/b9-3-
InChIKeyHEKXOJSVUAXXQB-OQFOIZHKSA-N
XLogP4.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[3-ethenyl-4-[(Z)-prop-1-enyl]benzoyl]-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-[3-ethenyl-4-[(Z)-prop-1-enyl]benzoyl]-1,4-diazepan-1-yl]-phenylmethanone (CID 143728145) is [4-[3-ethenyl-4-[(Z)-prop-1-enyl]benzoyl]-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-ethenyl-4-[(Z)-prop-1-enyl]benzoyl]-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-[3-ethenyl-4-[(Z)-prop-1-enyl]benzoyl]-1,4-diazepan-1-yl]-phenylmethanone is C=Cc1cc(C(=O)N2CCCN(C(=O)c3ccccc3)CC2)ccc1/C=C\C.
What is the InChIKey of [4-[3-ethenyl-4-[(Z)-prop-1-enyl]benzoyl]-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is HEKXOJSVUAXXQB-OQFOIZHKSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-3-9-20-12-13-22(18-19(20)4-2)24(28)26-15-8-14-25(16-17-26)23(27)21-10-6-5-7-11-21/h3-7,9-13,18H,2,8,14-17H2,1H3/b9-3-.
What are the key properties of [4-[3-ethenyl-4-[(Z)-prop-1-enyl]benzoyl]-1,4-diazepan-1-yl]-phenylmethanone?
[4-[3-ethenyl-4-[(Z)-prop-1-enyl]benzoyl]-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 374.48 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-ethenyl-4-[(Z)-prop-1-enyl]benzoyl]-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 143728145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).