1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[8-(3-fluoropiperidin-4-yl)oxy-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol

C27H37FN4O2 — CID 175293154

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[8-(3-fluoropiperidin-4-yl)oxy-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol
SMILESCN1CCN(CC(O)CN2CCc3ccccc3C2)Cc2ccc(OC3CCNCC3F)cc21
InChIInChI=1S/C27H37FN4O2/c1-30-12-13-32(19-23(33)18-31-11-9-20-4-2-3-5-21(20)16-31)17-22-6-7-24(14-26(22)30)34-27-8-10-29-15-25(27)28/h2-7,14,23,25,27,29,33H,8-13,15-19H2,1H3
InChIKeyGHOQQIPLGBVBBE-UHFFFAOYSA-N
MW468.62 g/mol
LogP2.44
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[8-(3-fluoropiperidin-4-yl)oxy-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[8-(3-fluoropiperidin-4-yl)oxy-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol (PubChem CID 175293154) has the molecular formula C27H37FN4O2 and a molecular weight of 468.62 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[8-(3-fluoropiperidin-4-yl)oxy-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[8-(3-fluoropiperidin-4-yl)oxy-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol
PubChem CID175293154
Molecular FormulaC27H37FN4O2
Molecular Weight468.62 g/mol
Exact Mass468.29
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[8-(3-fluoropiperidin-4-yl)oxy-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol
SMILESCN1CCN(CC(O)CN2CCc3ccccc3C2)Cc2ccc(OC3CCNCC3F)cc21
InChIInChI=1S/C27H37FN4O2/c1-30-12-13-32(19-23(33)18-31-11-9-20-4-2-3-5-21(20)16-31)17-22-6-7-24(14-26(22)30)34-27-8-10-29-15-25(27)28/h2-7,14,23,25,27,29,33H,8-13,15-19H2,1H3
InChIKeyGHOQQIPLGBVBBE-UHFFFAOYSA-N
XLogP2.44
TPSA51.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[8-(3-fluoropiperidin-4-yl)oxy-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-methyl-8-[1-(oxolan-3-yl)piperidin-4-yl]oxy-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol
CID 175293166
2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one
CID 156730498
1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-phenoxypropan-2-ol
CID 71879588
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 4084169
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylpiperazin-2-one
CID 76684826
2-methyl-6-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline
CID 84695976
1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 111106106
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol
CID 56802797
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
1-[bis(4-fluorophenyl)methoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 15945201

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[8-(3-fluoropiperidin-4-yl)oxy-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[8-(3-fluoropiperidin-4-yl)oxy-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol (CID 175293154) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[8-(3-fluoropiperidin-4-yl)oxy-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[8-(3-fluoropiperidin-4-yl)oxy-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[8-(3-fluoropiperidin-4-yl)oxy-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol is CN1CCN(CC(O)CN2CCc3ccccc3C2)Cc2ccc(OC3CCNCC3F)cc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[8-(3-fluoropiperidin-4-yl)oxy-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol?
The InChIKey is GHOQQIPLGBVBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O2/c1-30-12-13-32(19-23(33)18-31-11-9-20-4-2-3-5-21(20)16-31)17-22-6-7-24(14-26(22)30)34-27-8-10-29-15-25(27)28/h2-7,14,23,25,27,29,33H,8-13,15-19H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[8-(3-fluoropiperidin-4-yl)oxy-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[8-(3-fluoropiperidin-4-yl)oxy-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol has a molecular weight of 468.62 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[8-(3-fluoropiperidin-4-yl)oxy-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol is sourced from PubChem (CID 175293154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).