5-(azepan-4-yl)-2,3-dihydroisoindol-1-one

C14H18N2O — CID 175944954

IUPAC5-(azepan-4-yl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(C3CCCNCC3)ccc21
InChIInChI=1S/C14H18N2O/c17-14-13-4-3-11(8-12(13)9-16-14)10-2-1-6-15-7-5-10/h3-4,8,10,15H,1-2,5-7,9H2,(H,16,17)
InChIKeyUXHZBQLBCVFMQU-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.79
Rot. Bonds1

About 5-(azepan-4-yl)-2,3-dihydroisoindol-1-one

5-(azepan-4-yl)-2,3-dihydroisoindol-1-one (PubChem CID 175944954) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-(azepan-4-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-(azepan-4-yl)-2,3-dihydroisoindol-1-one
PubChem CID175944954
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name5-(azepan-4-yl)-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(C3CCCNCC3)ccc21
InChIInChI=1S/C14H18N2O/c17-14-13-4-3-11(8-12(13)9-16-14)10-2-1-6-15-7-5-10/h3-4,8,10,15H,1-2,5-7,9H2,(H,16,17)
InChIKeyUXHZBQLBCVFMQU-UHFFFAOYSA-N
XLogP1.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 95439149
4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane
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5-(2-hydroxycyclohexyl)oxy-2,3-dihydroisoindol-1-one
CID 172549961
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane
CID 80503780
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4-(3-piperidin-4-ylphenyl)piperidine
CID 91123464
4-(4-methoxy-3-propan-2-ylphenyl)azepane
CID 82296013
6-piperidin-4-yl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 116962323
4-(4-isocyanophenyl)azepane
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CID 141182585

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-4-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-(azepan-4-yl)-2,3-dihydroisoindol-1-one (CID 175944954) is 5-(azepan-4-yl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-(azepan-4-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-(azepan-4-yl)-2,3-dihydroisoindol-1-one is O=C1NCc2cc(C3CCCNCC3)ccc21.
What is the InChIKey of 5-(azepan-4-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is UXHZBQLBCVFMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c17-14-13-4-3-11(8-12(13)9-16-14)10-2-1-6-15-7-5-10/h3-4,8,10,15H,1-2,5-7,9H2,(H,16,17).
What are the key properties of 5-(azepan-4-yl)-2,3-dihydroisoindol-1-one?
5-(azepan-4-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 230.31 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-4-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 175944954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).