(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol

C27H31FN4O4 — CID 71181100

IUPAC(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
SMILESCOc1ccc2ncc(F)c(C[C@H](O)C34CCC(NCc5cc6c(cn5)OCCO6)(CC3)CC4)c2n1
InChIInChI=1S/C27H31FN4O4/c1-34-24-3-2-20-25(32-24)18(19(28)15-30-20)13-23(33)26-4-7-27(8-5-26,9-6-26)31-14-17-12-21-22(16-29-17)36-11-10-35-21/h2-3,12,15-16,23,31,33H,4-11,13-14H2,1H3/t23-,26?,27?/m0/s1
InChIKeyIQWXPHDBCAXOFF-IVINKASTSA-N
MW494.57 g/mol
LogP3.73
Rot. Bonds7

About (1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol

(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol (PubChem CID 71181100) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is (1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
PubChem CID71181100
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Name(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
SMILESCOc1ccc2ncc(F)c(C[C@H](O)C34CCC(NCc5cc6c(cn5)OCCO6)(CC3)CC4)c2n1
InChIInChI=1S/C27H31FN4O4/c1-34-24-3-2-20-25(32-24)18(19(28)15-30-20)13-23(33)26-4-7-27(8-5-26,9-6-26)31-14-17-12-21-22(16-29-17)36-11-10-35-21/h2-3,12,15-16,23,31,33H,4-11,13-14H2,1H3/t23-,26?,27?/m0/s1
InChIKeyIQWXPHDBCAXOFF-IVINKASTSA-N
XLogP3.73
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The IUPAC name of (1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol (CID 71181100) is (1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol.
What is the SMILES notation for (1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The canonical SMILES for (1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol is COc1ccc2ncc(F)c(C[C@H](O)C34CCC(NCc5cc6c(cn5)OCCO6)(CC3)CC4)c2n1.
What is the InChIKey of (1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
The InChIKey is IQWXPHDBCAXOFF-IVINKASTSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-34-24-3-2-20-25(32-24)18(19(28)15-30-20)13-23(33)26-4-7-27(8-5-26,9-6-26)31-14-17-12-21-22(16-29-17)36-11-10-35-21/h2-3,12,15-16,23,31,33H,4-11,13-14H2,1H3/t23-,26?,27?/m0/s1.
What are the key properties of (1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol?
(1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol has a molecular weight of 494.57 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol is sourced from PubChem (CID 71181100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).