7,8-dihydro-5H-1,6-naphthyridin-6-yl-[2-fluoro-5-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride

C20H24Cl2FN3O — CID 171325716

IUPAC7,8-dihydro-5H-1,6-naphthyridin-6-yl-[2-fluoro-5-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(CC2CCNC2)ccc1F)N1CCc2ncccc2C1
InChIInChI=1S/C20H22FN3O.2ClH/c21-18-4-3-14(10-15-5-8-22-12-15)11-17(18)20(25)24-9-6-19-16(13-24)2-1-7-23-19;;/h1-4,7,11,15,22H,5-6,8-10,12-13H2;2*1H
InChIKeyYOIBOPZAMGOOHD-UHFFFAOYSA-N
MW412.34 g/mol
LogP3.41
Rot. Bonds3

About 7,8-dihydro-5H-1,6-naphthyridin-6-yl-[2-fluoro-5-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride

7,8-dihydro-5H-1,6-naphthyridin-6-yl-[2-fluoro-5-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride (PubChem CID 171325716) has the molecular formula C20H24Cl2FN3O and a molecular weight of 412.34 g/mol. Its IUPAC name is 7,8-dihydro-5H-1,6-naphthyridin-6-yl-[2-fluoro-5-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name7,8-dihydro-5H-1,6-naphthyridin-6-yl-[2-fluoro-5-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride
PubChem CID171325716
Molecular FormulaC20H24Cl2FN3O
Molecular Weight412.34 g/mol
Exact Mass411.13
IUPAC Name7,8-dihydro-5H-1,6-naphthyridin-6-yl-[2-fluoro-5-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(CC2CCNC2)ccc1F)N1CCc2ncccc2C1
InChIInChI=1S/C20H22FN3O.2ClH/c21-18-4-3-14(10-15-5-8-22-12-15)11-17(18)20(25)24-9-6-19-16(13-24)2-1-7-23-19;;/h1-4,7,11,15,22H,5-6,8-10,12-13H2;2*1H
InChIKeyYOIBOPZAMGOOHD-UHFFFAOYSA-N
XLogP3.41
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-piperidin-4-ylethanone
CID 54910538
9-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride
CID 171711095
4-[1-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]piperidin-4-yl]-1-methylpyridin-2-one;hydrochloride
CID 171707965
7,8-dihydro-5H-1,6-naphthyridin-6-yl-(4-fluoro-3-methylphenyl)methanone
CID 63213138
(2-chloro-3-pyridinyl)-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 61053366
[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-[2-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride
CID 171324934
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-piperidin-4-yloxyethanone
CID 63877593
7,8-dihydro-5H-1,6-naphthyridin-6-yl(pyrrolidin-2-yl)methanone
CID 60862419
[4-(aminomethyl)phenyl]-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 60861567
2-fluoro-5-(pyrrolidin-3-ylmethyl)-N-[3-(2H-tetrazol-5-yl)propyl]benzamide;hydrochloride
CID 171711219
(4-amino-3-fluorophenyl)-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 63188563
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone
CID 166613267

Frequently Asked Questions

What is the IUPAC name of 7,8-dihydro-5H-1,6-naphthyridin-6-yl-[2-fluoro-5-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride?
The IUPAC name of 7,8-dihydro-5H-1,6-naphthyridin-6-yl-[2-fluoro-5-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride (CID 171325716) is 7,8-dihydro-5H-1,6-naphthyridin-6-yl-[2-fluoro-5-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for 7,8-dihydro-5H-1,6-naphthyridin-6-yl-[2-fluoro-5-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for 7,8-dihydro-5H-1,6-naphthyridin-6-yl-[2-fluoro-5-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride is Cl.Cl.O=C(c1cc(CC2CCNC2)ccc1F)N1CCc2ncccc2C1.
What is the InChIKey of 7,8-dihydro-5H-1,6-naphthyridin-6-yl-[2-fluoro-5-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride?
The InChIKey is YOIBOPZAMGOOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O.2ClH/c21-18-4-3-14(10-15-5-8-22-12-15)11-17(18)20(25)24-9-6-19-16(13-24)2-1-7-23-19;;/h1-4,7,11,15,22H,5-6,8-10,12-13H2;2*1H.
What are the key properties of 7,8-dihydro-5H-1,6-naphthyridin-6-yl-[2-fluoro-5-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride?
7,8-dihydro-5H-1,6-naphthyridin-6-yl-[2-fluoro-5-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride has a molecular weight of 412.34 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydro-5H-1,6-naphthyridin-6-yl-[2-fluoro-5-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 171325716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).