4-(3,4-dihydro-1H-isochromen-1-ylmethyl)azepan-4-ol

C16H23NO2 — CID 114982635

IUPAC4-(3,4-dihydro-1H-isochromen-1-ylmethyl)azepan-4-ol
SMILESOC1(CC2OCCc3ccccc32)CCCNCC1
InChIInChI=1S/C16H23NO2/c18-16(7-3-9-17-10-8-16)12-15-14-5-2-1-4-13(14)6-11-19-15/h1-2,4-5,15,17-18H,3,6-12H2
InChIKeyIBIYTJLDBLXUNT-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.20
Rot. Bonds2

About 4-(3,4-dihydro-1H-isochromen-1-ylmethyl)azepan-4-ol

4-(3,4-dihydro-1H-isochromen-1-ylmethyl)azepan-4-ol (PubChem CID 114982635) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isochromen-1-ylmethyl)azepan-4-ol.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isochromen-1-ylmethyl)azepan-4-ol
PubChem CID114982635
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name4-(3,4-dihydro-1H-isochromen-1-ylmethyl)azepan-4-ol
SMILESOC1(CC2OCCc3ccccc32)CCCNCC1
InChIInChI=1S/C16H23NO2/c18-16(7-3-9-17-10-8-16)12-15-14-5-2-1-4-13(14)6-11-19-15/h1-2,4-5,15,17-18H,3,6-12H2
InChIKeyIBIYTJLDBLXUNT-UHFFFAOYSA-N
XLogP2.20
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,4-dimethylcycloheptan-1-ol
CID 65086149
3-amino-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclohexan-1-ol
CID 80561271
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)thiolan-3-ol
CID 79949074
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylcyclopentan-1-ol
CID 64514062
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethylpiperidin-4-yl)ethanone
CID 116568102
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid
CID 79425894
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylthian-3-ol
CID 79951061
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrrolidin-3-ol
CID 63772132
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylcycloheptan-1-amine
CID 65081192
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isochromen-1-ylmethyl)azepan-4-ol?
The IUPAC name of 4-(3,4-dihydro-1H-isochromen-1-ylmethyl)azepan-4-ol (CID 114982635) is 4-(3,4-dihydro-1H-isochromen-1-ylmethyl)azepan-4-ol.
What is the SMILES notation for 4-(3,4-dihydro-1H-isochromen-1-ylmethyl)azepan-4-ol?
The canonical SMILES for 4-(3,4-dihydro-1H-isochromen-1-ylmethyl)azepan-4-ol is OC1(CC2OCCc3ccccc32)CCCNCC1.
What is the InChIKey of 4-(3,4-dihydro-1H-isochromen-1-ylmethyl)azepan-4-ol?
The InChIKey is IBIYTJLDBLXUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c18-16(7-3-9-17-10-8-16)12-15-14-5-2-1-4-13(14)6-11-19-15/h1-2,4-5,15,17-18H,3,6-12H2.
What are the key properties of 4-(3,4-dihydro-1H-isochromen-1-ylmethyl)azepan-4-ol?
4-(3,4-dihydro-1H-isochromen-1-ylmethyl)azepan-4-ol has a molecular weight of 261.36 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isochromen-1-ylmethyl)azepan-4-ol is sourced from PubChem (CID 114982635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).