6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azepan-4-yl]amino]chromen-2-one

C24H25ClN2O3 — CID 142842590

IUPAC6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azepan-4-yl]amino]chromen-2-one
SMILESO=c1cc(NC2CCCN(Cc3ccc4c(c3)CCO4)CC2)c2cc(Cl)ccc2o1
InChIInChI=1S/C24H25ClN2O3/c25-18-4-6-23-20(13-18)21(14-24(28)30-23)26-19-2-1-9-27(10-7-19)15-16-3-5-22-17(12-16)8-11-29-22/h3-6,12-14,19,26H,1-2,7-11,15H2
InChIKeyVMEXFZHAOGTLMK-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.85
Rot. Bonds4

About 6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azepan-4-yl]amino]chromen-2-one

6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azepan-4-yl]amino]chromen-2-one (PubChem CID 142842590) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is 6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azepan-4-yl]amino]chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azepan-4-yl]amino]chromen-2-one
PubChem CID142842590
Molecular FormulaC24H25ClN2O3
Molecular Weight424.93 g/mol
Exact Mass424.16
IUPAC Name6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azepan-4-yl]amino]chromen-2-one
SMILESO=c1cc(NC2CCCN(Cc3ccc4c(c3)CCO4)CC2)c2cc(Cl)ccc2o1
InChIInChI=1S/C24H25ClN2O3/c25-18-4-6-23-20(13-18)21(14-24(28)30-23)26-19-2-1-9-27(10-7-19)15-16-3-5-22-17(12-16)8-11-29-22/h3-6,12-14,19,26H,1-2,7-11,15H2
InChIKeyVMEXFZHAOGTLMK-UHFFFAOYSA-N
XLogP4.85
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azepan-4-yl]amino]chromen-2-one with MolForge

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Related Compounds

6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one
CID 87096405
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CID 11612098
6-chloro-4-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]amino]chromen-2-one
CID 10003619
6-chloro-4-[[1-(3-phenylpropyl)piperidin-4-yl]amino]chromen-2-one
CID 11837127
6-chloro-4-[[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]amino]chromen-2-one
CID 20817842
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanamine
CID 63596533
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 8968322
N-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 175650328
N-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63240821
N-(5-chloro-2-methylphenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide
CID 9126526
(3aR,7aR)-2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9324129
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azepan-4-yl]amino]chromen-2-one?
The IUPAC name of 6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azepan-4-yl]amino]chromen-2-one (CID 142842590) is 6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azepan-4-yl]amino]chromen-2-one.
What is the SMILES notation for 6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azepan-4-yl]amino]chromen-2-one?
The canonical SMILES for 6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azepan-4-yl]amino]chromen-2-one is O=c1cc(NC2CCCN(Cc3ccc4c(c3)CCO4)CC2)c2cc(Cl)ccc2o1.
What is the InChIKey of 6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azepan-4-yl]amino]chromen-2-one?
The InChIKey is VMEXFZHAOGTLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c25-18-4-6-23-20(13-18)21(14-24(28)30-23)26-19-2-1-9-27(10-7-19)15-16-3-5-22-17(12-16)8-11-29-22/h3-6,12-14,19,26H,1-2,7-11,15H2.
What are the key properties of 6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azepan-4-yl]amino]chromen-2-one?
6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azepan-4-yl]amino]chromen-2-one has a molecular weight of 424.93 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azepan-4-yl]amino]chromen-2-one is sourced from PubChem (CID 142842590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).