[(1R)-2-[1-(dimethylamino)propan-2-yl]-7-[(2-fluorophenyl)methoxy]-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] formate

C25H32FNO3 — CID 166998846

IUPAC[(1R)-2-[1-(dimethylamino)propan-2-yl]-7-[(2-fluorophenyl)methoxy]-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] formate
SMILESCc1cc(OCc2ccccc2F)c(C)c2c1CCC(C(C)CN(C)C)[C@H]2OC=O
InChIInChI=1S/C25H32FNO3/c1-16-12-23(29-14-19-8-6-7-9-22(19)26)18(3)24-20(16)10-11-21(25(24)30-15-28)17(2)13-27(4)5/h6-9,12,15,17,21,25H,10-11,13-14H2,1-5H3/t17?,21?,25-/m1/s1
InChIKeyLOIUBPZNUQVTAG-PXSGXWBPSA-N
MW413.53 g/mol
LogP5.00
Rot. Bonds8

About [(1R)-2-[1-(dimethylamino)propan-2-yl]-7-[(2-fluorophenyl)methoxy]-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] formate

[(1R)-2-[1-(dimethylamino)propan-2-yl]-7-[(2-fluorophenyl)methoxy]-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] formate (PubChem CID 166998846) has the molecular formula C25H32FNO3 and a molecular weight of 413.53 g/mol. Its IUPAC name is [(1R)-2-[1-(dimethylamino)propan-2-yl]-7-[(2-fluorophenyl)methoxy]-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] formate.

Molecular Properties

Compound Name[(1R)-2-[1-(dimethylamino)propan-2-yl]-7-[(2-fluorophenyl)methoxy]-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] formate
PubChem CID166998846
Molecular FormulaC25H32FNO3
Molecular Weight413.53 g/mol
Exact Mass413.24
IUPAC Name[(1R)-2-[1-(dimethylamino)propan-2-yl]-7-[(2-fluorophenyl)methoxy]-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] formate
SMILESCc1cc(OCc2ccccc2F)c(C)c2c1CCC(C(C)CN(C)C)[C@H]2OC=O
InChIInChI=1S/C25H32FNO3/c1-16-12-23(29-14-19-8-6-7-9-22(19)26)18(3)24-20(16)10-11-21(25(24)30-15-28)17(2)13-27(4)5/h6-9,12,15,17,21,25H,10-11,13-14H2,1-5H3/t17?,21?,25-/m1/s1
InChIKeyLOIUBPZNUQVTAG-PXSGXWBPSA-N
XLogP5.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[1-(dimethylamino)propan-2-yl]-7-[(2-fluorophenyl)methoxy]-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] formate?
The IUPAC name of [(1R)-2-[1-(dimethylamino)propan-2-yl]-7-[(2-fluorophenyl)methoxy]-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] formate (CID 166998846) is [(1R)-2-[1-(dimethylamino)propan-2-yl]-7-[(2-fluorophenyl)methoxy]-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] formate.
What is the SMILES notation for [(1R)-2-[1-(dimethylamino)propan-2-yl]-7-[(2-fluorophenyl)methoxy]-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] formate?
The canonical SMILES for [(1R)-2-[1-(dimethylamino)propan-2-yl]-7-[(2-fluorophenyl)methoxy]-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] formate is Cc1cc(OCc2ccccc2F)c(C)c2c1CCC(C(C)CN(C)C)[C@H]2OC=O.
What is the InChIKey of [(1R)-2-[1-(dimethylamino)propan-2-yl]-7-[(2-fluorophenyl)methoxy]-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] formate?
The InChIKey is LOIUBPZNUQVTAG-PXSGXWBPSA-N. The full InChI is InChI=1S/C25H32FNO3/c1-16-12-23(29-14-19-8-6-7-9-22(19)26)18(3)24-20(16)10-11-21(25(24)30-15-28)17(2)13-27(4)5/h6-9,12,15,17,21,25H,10-11,13-14H2,1-5H3/t17?,21?,25-/m1/s1.
What are the key properties of [(1R)-2-[1-(dimethylamino)propan-2-yl]-7-[(2-fluorophenyl)methoxy]-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] formate?
[(1R)-2-[1-(dimethylamino)propan-2-yl]-7-[(2-fluorophenyl)methoxy]-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] formate has a molecular weight of 413.53 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[1-(dimethylamino)propan-2-yl]-7-[(2-fluorophenyl)methoxy]-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] formate is sourced from PubChem (CID 166998846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).