7-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-(3-methylphenoxy)chromen-4-one;hydrochloride

C25H30ClNO5 — CID 16875696

IUPAC7-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-(3-methylphenoxy)chromen-4-one;hydrochloride
SMILESCc1cccc(Oc2coc3cc(OCC(O)CN4CCCCCC4)ccc3c2=O)c1.Cl
InChIInChI=1S/C25H29NO5.ClH/c1-18-7-6-8-21(13-18)31-24-17-30-23-14-20(9-10-22(23)25(24)28)29-16-19(27)15-26-11-4-2-3-5-12-26;/h6-10,13-14,17,19,27H,2-5,11-12,15-16H2,1H3;1H
InChIKeyAAJWWEQGRRKWQD-UHFFFAOYSA-N
MW459.97 g/mol
LogP4.93
Rot. Bonds7

About 7-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-(3-methylphenoxy)chromen-4-one;hydrochloride

7-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-(3-methylphenoxy)chromen-4-one;hydrochloride (PubChem CID 16875696) has the molecular formula C25H30ClNO5 and a molecular weight of 459.97 g/mol. Its IUPAC name is 7-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-(3-methylphenoxy)chromen-4-one;hydrochloride.

Molecular Properties

Compound Name7-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-(3-methylphenoxy)chromen-4-one;hydrochloride
PubChem CID16875696
Molecular FormulaC25H30ClNO5
Molecular Weight459.97 g/mol
Exact Mass459.18
IUPAC Name7-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-(3-methylphenoxy)chromen-4-one;hydrochloride
SMILESCc1cccc(Oc2coc3cc(OCC(O)CN4CCCCCC4)ccc3c2=O)c1.Cl
InChIInChI=1S/C25H29NO5.ClH/c1-18-7-6-8-21(13-18)31-24-17-30-23-14-20(9-10-22(23)25(24)28)29-16-19(27)15-26-11-4-2-3-5-12-26;/h6-10,13-14,17,19,27H,2-5,11-12,15-16H2,1H3;1H
InChIKeyAAJWWEQGRRKWQD-UHFFFAOYSA-N
XLogP4.93
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride
CID 18590703
3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one
CID 4102579
7-[(2S)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-3-(3-methylphenoxy)chromen-4-one
CID 40793313
3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]chromen-4-one
CID 6562393
3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propoxy]chromen-4-one
CID 6348176
(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168
3-(4-chloro-3,5-dimethylphenoxy)-7-[(2S)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]chromen-4-one
CID 99807467
5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
CID 7138893
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one
CID 4134883
5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7138892
(2R)-1-(1,4-diazepan-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 95067056

Frequently Asked Questions

What is the IUPAC name of 7-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-(3-methylphenoxy)chromen-4-one;hydrochloride?
The IUPAC name of 7-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-(3-methylphenoxy)chromen-4-one;hydrochloride (CID 16875696) is 7-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-(3-methylphenoxy)chromen-4-one;hydrochloride.
What is the SMILES notation for 7-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-(3-methylphenoxy)chromen-4-one;hydrochloride?
The canonical SMILES for 7-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-(3-methylphenoxy)chromen-4-one;hydrochloride is Cc1cccc(Oc2coc3cc(OCC(O)CN4CCCCCC4)ccc3c2=O)c1.Cl.
What is the InChIKey of 7-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-(3-methylphenoxy)chromen-4-one;hydrochloride?
The InChIKey is AAJWWEQGRRKWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5.ClH/c1-18-7-6-8-21(13-18)31-24-17-30-23-14-20(9-10-22(23)25(24)28)29-16-19(27)15-26-11-4-2-3-5-12-26;/h6-10,13-14,17,19,27H,2-5,11-12,15-16H2,1H3;1H.
What are the key properties of 7-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-(3-methylphenoxy)chromen-4-one;hydrochloride?
7-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-(3-methylphenoxy)chromen-4-one;hydrochloride has a molecular weight of 459.97 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-(3-methylphenoxy)chromen-4-one;hydrochloride is sourced from PubChem (CID 16875696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).