1'-[3-[4-(2-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]-6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine];hydrochloride

C34H41ClFNO3 — CID 19029032

IUPAC1'-[3-[4-(2-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]-6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine];hydrochloride
SMILESCOc1cc2c(cc1OC)CC1(CCCCN1CCCC1(c3ccccc3F)COCc3ccccc31)CC2.Cl
InChIInChI=1S/C34H40FNO3.ClH/c1-37-31-20-25-14-17-33(22-27(25)21-32(31)38-2)15-7-8-18-36(33)19-9-16-34(29-12-5-6-13-30(29)35)24-39-23-26-10-3-4-11-28(26)34;/h3-6,10-13,20-21H,7-9,14-19,22-24H2,1-2H3;1H
InChIKeyKYBNKXDVHDLTMG-UHFFFAOYSA-N
MW566.16 g/mol
LogP7.27
Rot. Bonds7

About 1'-[3-[4-(2-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]-6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine];hydrochloride

1'-[3-[4-(2-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]-6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine];hydrochloride (PubChem CID 19029032) has the molecular formula C34H41ClFNO3 and a molecular weight of 566.16 g/mol. Its IUPAC name is 1'-[3-[4-(2-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]-6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine];hydrochloride.

Molecular Properties

Compound Name1'-[3-[4-(2-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]-6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine];hydrochloride
PubChem CID19029032
Molecular FormulaC34H41ClFNO3
Molecular Weight566.16 g/mol
Exact Mass565.28
IUPAC Name1'-[3-[4-(2-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]-6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine];hydrochloride
SMILESCOc1cc2c(cc1OC)CC1(CCCCN1CCCC1(c3ccccc3F)COCc3ccccc31)CC2.Cl
InChIInChI=1S/C34H40FNO3.ClH/c1-37-31-20-25-14-17-33(22-27(25)21-32(31)38-2)15-7-8-18-36(33)19-9-16-34(29-12-5-6-13-30(29)35)24-39-23-26-10-3-4-11-28(26)34;/h3-6,10-13,20-21H,7-9,14-19,22-24H2,1-2H3;1H
InChIKeyKYBNKXDVHDLTMG-UHFFFAOYSA-N
XLogP7.27
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.16
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1'-[3-[4-(2-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]-6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine];hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-[4-(2-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]-6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine];hydrochloride?
The IUPAC name of 1'-[3-[4-(2-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]-6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine];hydrochloride (CID 19029032) is 1'-[3-[4-(2-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]-6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine];hydrochloride.
What is the SMILES notation for 1'-[3-[4-(2-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]-6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine];hydrochloride?
The canonical SMILES for 1'-[3-[4-(2-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]-6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine];hydrochloride is COc1cc2c(cc1OC)CC1(CCCCN1CCCC1(c3ccccc3F)COCc3ccccc31)CC2.Cl.
What is the InChIKey of 1'-[3-[4-(2-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]-6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine];hydrochloride?
The InChIKey is KYBNKXDVHDLTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FNO3.ClH/c1-37-31-20-25-14-17-33(22-27(25)21-32(31)38-2)15-7-8-18-36(33)19-9-16-34(29-12-5-6-13-30(29)35)24-39-23-26-10-3-4-11-28(26)34;/h3-6,10-13,20-21H,7-9,14-19,22-24H2,1-2H3;1H.
What are the key properties of 1'-[3-[4-(2-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]-6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine];hydrochloride?
1'-[3-[4-(2-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]-6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine];hydrochloride has a molecular weight of 566.16 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-[4-(2-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]-6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine];hydrochloride is sourced from PubChem (CID 19029032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).