N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine

C25H29FN4O2 — CID 72999723

IUPACN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine
SMILESCOc1ccc2ncc(F)c(CCN3CCC(CNCc4ccc5c(c4)CCO5)C3)c2n1
InChIInChI=1S/C25H29FN4O2/c1-31-24-5-3-22-25(29-24)20(21(26)15-28-22)7-10-30-9-6-18(16-30)14-27-13-17-2-4-23-19(12-17)8-11-32-23/h2-5,12,15,18,27H,6-11,13-14,16H2,1H3
InChIKeyGKTBHWYDAOSQOF-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.37
Rot. Bonds8

About N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine (PubChem CID 72999723) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine
PubChem CID72999723
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine
SMILESCOc1ccc2ncc(F)c(CCN3CCC(CNCc4ccc5c(c4)CCO5)C3)c2n1
InChIInChI=1S/C25H29FN4O2/c1-31-24-5-3-22-25(29-24)20(21(26)15-28-22)7-10-30-9-6-18(16-30)14-27-13-17-2-4-23-19(12-17)8-11-32-23/h2-5,12,15,18,27H,6-11,13-14,16H2,1H3
InChIKeyGKTBHWYDAOSQOF-UHFFFAOYSA-N
XLogP3.37
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-[(naphthalen-2-ylmethylamino)methyl]pyrrolidin-3-ol
CID 44530217
benzyl-[[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamic acid
CID 68576913
N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride
CID 10097081
8-[2-(3-azabicyclo[3.2.0]heptan-3-yl)ethyl]-7-fluoro-2-methoxy-1,5-naphthyridine
CID 143269696
1-[(3R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]ethanamine
CID 70898198
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine
CID 65429731
(2S)-1-[4-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol
CID 95274066
(3aR,4R,6aS)-2-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 59011507
5-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]-2-(4-methylphenyl)-1,3-oxazole
CID 177226839
(3S,4S)-4-[[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol
CID 11677117
8-[2-[(3aR,6aS)-5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-7-fluoro-2-methoxy-1,5-naphthyridine
CID 59011512
3-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-amine
CID 59130268

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine (CID 72999723) is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine is COc1ccc2ncc(F)c(CCN3CCC(CNCc4ccc5c(c4)CCO5)C3)c2n1.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine?
The InChIKey is GKTBHWYDAOSQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-31-24-5-3-22-25(29-24)20(21(26)15-28-22)7-10-30-9-6-18(16-30)14-27-13-17-2-4-23-19(12-17)8-11-32-23/h2-5,12,15,18,27H,6-11,13-14,16H2,1H3.
What are the key properties of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine?
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine has a molecular weight of 436.53 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 72999723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).