6-(1,4-diazepan-1-yl)-2-(3,4-dimethoxyphenyl)chromen-4-one

C22H24N2O4 — CID 71765113

IUPAC6-(1,4-diazepan-1-yl)-2-(3,4-dimethoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3cc(N4CCCNCC4)ccc3o2)cc1OC
InChIInChI=1S/C22H24N2O4/c1-26-20-6-4-15(12-22(20)27-2)21-14-18(25)17-13-16(5-7-19(17)28-21)24-10-3-8-23-9-11-24/h4-7,12-14,23H,3,8-11H2,1-2H3
InChIKeyHMPQVCKEXKZNHP-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.28
Rot. Bonds4

About 6-(1,4-diazepan-1-yl)-2-(3,4-dimethoxyphenyl)chromen-4-one

6-(1,4-diazepan-1-yl)-2-(3,4-dimethoxyphenyl)chromen-4-one (PubChem CID 71765113) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 6-(1,4-diazepan-1-yl)-2-(3,4-dimethoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name6-(1,4-diazepan-1-yl)-2-(3,4-dimethoxyphenyl)chromen-4-one
PubChem CID71765113
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name6-(1,4-diazepan-1-yl)-2-(3,4-dimethoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3cc(N4CCCNCC4)ccc3o2)cc1OC
InChIInChI=1S/C22H24N2O4/c1-26-20-6-4-15(12-22(20)27-2)21-14-18(25)17-13-16(5-7-19(17)28-21)24-10-3-8-23-9-11-24/h4-7,12-14,23H,3,8-11H2,1-2H3
InChIKeyHMPQVCKEXKZNHP-UHFFFAOYSA-N
XLogP3.28
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,4-diazepan-1-yl)-2-(3,4-dimethoxyphenyl)chromen-4-one?
The IUPAC name of 6-(1,4-diazepan-1-yl)-2-(3,4-dimethoxyphenyl)chromen-4-one (CID 71765113) is 6-(1,4-diazepan-1-yl)-2-(3,4-dimethoxyphenyl)chromen-4-one.
What is the SMILES notation for 6-(1,4-diazepan-1-yl)-2-(3,4-dimethoxyphenyl)chromen-4-one?
The canonical SMILES for 6-(1,4-diazepan-1-yl)-2-(3,4-dimethoxyphenyl)chromen-4-one is COc1ccc(-c2cc(=O)c3cc(N4CCCNCC4)ccc3o2)cc1OC.
What is the InChIKey of 6-(1,4-diazepan-1-yl)-2-(3,4-dimethoxyphenyl)chromen-4-one?
The InChIKey is HMPQVCKEXKZNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-26-20-6-4-15(12-22(20)27-2)21-14-18(25)17-13-16(5-7-19(17)28-21)24-10-3-8-23-9-11-24/h4-7,12-14,23H,3,8-11H2,1-2H3.
What are the key properties of 6-(1,4-diazepan-1-yl)-2-(3,4-dimethoxyphenyl)chromen-4-one?
6-(1,4-diazepan-1-yl)-2-(3,4-dimethoxyphenyl)chromen-4-one has a molecular weight of 380.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-diazepan-1-yl)-2-(3,4-dimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 71765113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).