6-[(1R,4S)-4-aminocycloheptyl]oxy-2H-isoquinolin-1-one

C16H20N2O2 — CID 25109597

IUPAC6-[(1R,4S)-4-aminocycloheptyl]oxy-2H-isoquinolin-1-one
SMILESN[C@H]1CCC[C@@H](Oc2ccc3c(=O)[nH]ccc3c2)CC1
InChIInChI=1S/C16H20N2O2/c17-12-2-1-3-13(5-4-12)20-14-6-7-15-11(10-14)8-9-18-16(15)19/h6-10,12-13H,1-5,17H2,(H,18,19)/t12-,13+/m0/s1
InChIKeyVHUZNTCMWXTFOL-QWHCGFSZSA-N
MW272.35 g/mol
LogP2.57
Rot. Bonds2

About 6-[(1R,4S)-4-aminocycloheptyl]oxy-2H-isoquinolin-1-one

6-[(1R,4S)-4-aminocycloheptyl]oxy-2H-isoquinolin-1-one (PubChem CID 25109597) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 6-[(1R,4S)-4-aminocycloheptyl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[(1R,4S)-4-aminocycloheptyl]oxy-2H-isoquinolin-1-one
PubChem CID25109597
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name6-[(1R,4S)-4-aminocycloheptyl]oxy-2H-isoquinolin-1-one
SMILESN[C@H]1CCC[C@@H](Oc2ccc3c(=O)[nH]ccc3c2)CC1
InChIInChI=1S/C16H20N2O2/c17-12-2-1-3-13(5-4-12)20-14-6-7-15-11(10-14)8-9-18-16(15)19/h6-10,12-13H,1-5,17H2,(H,18,19)/t12-,13+/m0/s1
InChIKeyVHUZNTCMWXTFOL-QWHCGFSZSA-N
XLogP2.57
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,4S)-4-aminocycloheptyl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 6-[(1R,4S)-4-aminocycloheptyl]oxy-2H-isoquinolin-1-one (CID 25109597) is 6-[(1R,4S)-4-aminocycloheptyl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[(1R,4S)-4-aminocycloheptyl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 6-[(1R,4S)-4-aminocycloheptyl]oxy-2H-isoquinolin-1-one is N[C@H]1CCC[C@@H](Oc2ccc3c(=O)[nH]ccc3c2)CC1.
What is the InChIKey of 6-[(1R,4S)-4-aminocycloheptyl]oxy-2H-isoquinolin-1-one?
The InChIKey is VHUZNTCMWXTFOL-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20N2O2/c17-12-2-1-3-13(5-4-12)20-14-6-7-15-11(10-14)8-9-18-16(15)19/h6-10,12-13H,1-5,17H2,(H,18,19)/t12-,13+/m0/s1.
What are the key properties of 6-[(1R,4S)-4-aminocycloheptyl]oxy-2H-isoquinolin-1-one?
6-[(1R,4S)-4-aminocycloheptyl]oxy-2H-isoquinolin-1-one has a molecular weight of 272.35 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,4S)-4-aminocycloheptyl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 25109597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).