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H1R

C24H27F2NO3 — CID 156583278

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-2-[[4-fluoro-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)[C@H](CC1(F)CCN(Cc3cccc(F)c3)CC1)C2
InChIInChI=1S/C24H27F2NO3/c1-29-21-12-17-11-18(23(28)20(17)13-22(21)30-2)14-24(26)6-8-27(9-7-24)15-16-4-3-5-19(25)10-16/h3-5,10,12-13,18H,6-9,11,14-15H2,1-2H3/t18-/m0/s1
InChIKeyBVXQHSRGCUOBMQ-SFHVURJKSA-N
MW415.48 g/mol
LogP4.59
Rot. Bonds6

About H1R

H1R (PubChem CID 156583278) has the molecular formula C24H27F2NO3 and a molecular weight of 415.48 g/mol. Its IUPAC name is (2S)-2-[[4-fluoro-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound NameH1R
PubChem CID156583278
Molecular FormulaC24H27F2NO3
Molecular Weight415.48 g/mol
Exact Mass415.20
IUPAC Name(2S)-2-[[4-fluoro-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)[C@H](CC1(F)CCN(Cc3cccc(F)c3)CC1)C2
InChIInChI=1S/C24H27F2NO3/c1-29-21-12-17-11-18(23(28)20(17)13-22(21)30-2)14-24(26)6-8-27(9-7-24)15-16-4-3-5-19(25)10-16/h3-5,10,12-13,18H,6-9,11,14-15H2,1-2H3/t18-/m0/s1
InChIKeyBVXQHSRGCUOBMQ-SFHVURJKSA-N
XLogP4.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of H1R?
The IUPAC name of H1R (CID 156583278) is (2S)-2-[[4-fluoro-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for H1R?
The canonical SMILES for H1R is COc1cc2c(cc1OC)C(=O)[C@H](CC1(F)CCN(Cc3cccc(F)c3)CC1)C2.
What is the InChIKey of H1R?
The InChIKey is BVXQHSRGCUOBMQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27F2NO3/c1-29-21-12-17-11-18(23(28)20(17)13-22(21)30-2)14-24(26)6-8-27(9-7-24)15-16-4-3-5-19(25)10-16/h3-5,10,12-13,18H,6-9,11,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of H1R?
H1R has a molecular weight of 415.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for H1R is sourced from PubChem (CID 156583278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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