(1S,4S,5R)-6-(difluoromethyl)-4-[(7-methoxyisoquinolin-1-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-2-one

C17H16F2N2O3 — CID 118414638

IUPAC(1S,4S,5R)-6-(difluoromethyl)-4-[(7-methoxyisoquinolin-1-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-2-one
SMILESCOc1ccc2ccnc(OC[C@H]3NC(=O)[C@@H]4C(C(F)F)[C@@H]43)c2c1
InChIInChI=1S/C17H16F2N2O3/c1-23-9-3-2-8-4-5-20-17(10(8)6-9)24-7-11-12-13(15(18)19)14(12)16(22)21-11/h2-6,11-15H,7H2,1H3,(H,21,22)/t11-,12+,13?,14+/m1/s1
InChIKeyKOTTYSDSGXEOJP-UDRMKVCMSA-N
MW334.32 g/mol
LogP2.25
Rot. Bonds5

About (1S,4S,5R)-6-(difluoromethyl)-4-[(7-methoxyisoquinolin-1-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-2-one

(1S,4S,5R)-6-(difluoromethyl)-4-[(7-methoxyisoquinolin-1-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 118414638) has the molecular formula C17H16F2N2O3 and a molecular weight of 334.32 g/mol. Its IUPAC name is (1S,4S,5R)-6-(difluoromethyl)-4-[(7-methoxyisoquinolin-1-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,4S,5R)-6-(difluoromethyl)-4-[(7-methoxyisoquinolin-1-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID118414638
Molecular FormulaC17H16F2N2O3
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name(1S,4S,5R)-6-(difluoromethyl)-4-[(7-methoxyisoquinolin-1-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-2-one
SMILESCOc1ccc2ccnc(OC[C@H]3NC(=O)[C@@H]4C(C(F)F)[C@@H]43)c2c1
InChIInChI=1S/C17H16F2N2O3/c1-23-9-3-2-8-4-5-20-17(10(8)6-9)24-7-11-12-13(15(18)19)14(12)16(22)21-11/h2-6,11-15H,7H2,1H3,(H,21,22)/t11-,12+,13?,14+/m1/s1
InChIKeyKOTTYSDSGXEOJP-UDRMKVCMSA-N
XLogP2.25
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-6-(difluoromethyl)-4-[(7-methoxyisoquinolin-1-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,4S,5R)-6-(difluoromethyl)-4-[(7-methoxyisoquinolin-1-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-2-one (CID 118414638) is (1S,4S,5R)-6-(difluoromethyl)-4-[(7-methoxyisoquinolin-1-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,4S,5R)-6-(difluoromethyl)-4-[(7-methoxyisoquinolin-1-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,4S,5R)-6-(difluoromethyl)-4-[(7-methoxyisoquinolin-1-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-2-one is COc1ccc2ccnc(OC[C@H]3NC(=O)[C@@H]4C(C(F)F)[C@@H]43)c2c1.
What is the InChIKey of (1S,4S,5R)-6-(difluoromethyl)-4-[(7-methoxyisoquinolin-1-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is KOTTYSDSGXEOJP-UDRMKVCMSA-N. The full InChI is InChI=1S/C17H16F2N2O3/c1-23-9-3-2-8-4-5-20-17(10(8)6-9)24-7-11-12-13(15(18)19)14(12)16(22)21-11/h2-6,11-15H,7H2,1H3,(H,21,22)/t11-,12+,13?,14+/m1/s1.
What are the key properties of (1S,4S,5R)-6-(difluoromethyl)-4-[(7-methoxyisoquinolin-1-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-2-one?
(1S,4S,5R)-6-(difluoromethyl)-4-[(7-methoxyisoquinolin-1-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 334.32 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-6-(difluoromethyl)-4-[(7-methoxyisoquinolin-1-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 118414638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).