cyclopropyl-[8-(difluoromethoxy)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]methanone

C18H17F2NO3 — CID 11602414

IUPACcyclopropyl-[8-(difluoromethoxy)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]methanone
SMILESCOc1cc2c(cc1OC(F)F)CCn1ccc(C(=O)C3CC3)c1-2
InChIInChI=1S/C18H17F2NO3/c1-23-14-9-13-11(8-15(14)24-18(19)20)4-6-21-7-5-12(16(13)21)17(22)10-2-3-10/h5,7-10,18H,2-4,6H2,1H3
InChIKeyVTWKDUHAGIINPS-UHFFFAOYSA-N
MW333.33 g/mol
LogP3.91
Rot. Bonds5

About cyclopropyl-[8-(difluoromethoxy)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]methanone

cyclopropyl-[8-(difluoromethoxy)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]methanone (PubChem CID 11602414) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is cyclopropyl-[8-(difluoromethoxy)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[8-(difluoromethoxy)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]methanone
PubChem CID11602414
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Namecyclopropyl-[8-(difluoromethoxy)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]methanone
SMILESCOc1cc2c(cc1OC(F)F)CCn1ccc(C(=O)C3CC3)c1-2
InChIInChI=1S/C18H17F2NO3/c1-23-14-9-13-11(8-15(14)24-18(19)20)4-6-21-7-5-12(16(13)21)17(22)10-2-3-10/h5,7-10,18H,2-4,6H2,1H3
InChIKeyVTWKDUHAGIINPS-UHFFFAOYSA-N
XLogP3.91
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[8-(difluoromethoxy)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]methanone?
The IUPAC name of cyclopropyl-[8-(difluoromethoxy)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]methanone (CID 11602414) is cyclopropyl-[8-(difluoromethoxy)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[8-(difluoromethoxy)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[8-(difluoromethoxy)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]methanone is COc1cc2c(cc1OC(F)F)CCn1ccc(C(=O)C3CC3)c1-2.
What is the InChIKey of cyclopropyl-[8-(difluoromethoxy)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]methanone?
The InChIKey is VTWKDUHAGIINPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3/c1-23-14-9-13-11(8-15(14)24-18(19)20)4-6-21-7-5-12(16(13)21)17(22)10-2-3-10/h5,7-10,18H,2-4,6H2,1H3.
What are the key properties of cyclopropyl-[8-(difluoromethoxy)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]methanone?
cyclopropyl-[8-(difluoromethoxy)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]methanone has a molecular weight of 333.33 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[8-(difluoromethoxy)-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]methanone is sourced from PubChem (CID 11602414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).