7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one

C23H25N3O4 — CID 171388634

IUPAC7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one
SMILESCC(Oc1ccc2ccc(=O)oc2c1)C(=O)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C23H25N3O4/c1-17(29-20-5-3-19-4-6-22(27)30-21(19)15-20)23(28)26-12-2-11-25(13-14-26)16-18-7-9-24-10-8-18/h3-10,15,17H,2,11-14,16H2,1H3
InChIKeyQXLOVWSKPJYLRE-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.69
Rot. Bonds5

About 7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one

7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one (PubChem CID 171388634) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one
PubChem CID171388634
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one
SMILESCC(Oc1ccc2ccc(=O)oc2c1)C(=O)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C23H25N3O4/c1-17(29-20-5-3-19-4-6-22(27)30-21(19)15-20)23(28)26-12-2-11-25(13-14-26)16-18-7-9-24-10-8-18/h3-10,15,17H,2,11-14,16H2,1H3
InChIKeyQXLOVWSKPJYLRE-UHFFFAOYSA-N
XLogP2.69
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 55606778
7-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]oxychromen-2-one
CID 7290736
7-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
CID 171389391
7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 7610793
7-[1-oxo-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-2-yl]oxychromen-2-one
CID 171911417
7-[1-oxo-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-yl]oxychromen-2-one
CID 171907324
7-[1-oxo-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-2-yl]oxychromen-2-one
CID 171906876
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 17200498
4-ethyl-7-[1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]oxychromen-2-one
CID 171912201
7-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethoxy]chromen-2-one
CID 7715462
2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981285
5-amino-2-methyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pentan-1-one
CID 104684308

Frequently Asked Questions

What is the IUPAC name of 7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one?
The IUPAC name of 7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one (CID 171388634) is 7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one.
What is the SMILES notation for 7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one?
The canonical SMILES for 7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one is CC(Oc1ccc2ccc(=O)oc2c1)C(=O)N1CCCN(Cc2ccncc2)CC1.
What is the InChIKey of 7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one?
The InChIKey is QXLOVWSKPJYLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-17(29-20-5-3-19-4-6-22(27)30-21(19)15-20)23(28)26-12-2-11-25(13-14-26)16-18-7-9-24-10-8-18/h3-10,15,17H,2,11-14,16H2,1H3.
What are the key properties of 7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one?
7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one has a molecular weight of 407.47 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-oxo-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl]oxychromen-2-one is sourced from PubChem (CID 171388634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).