(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole

C24H24FN3O2 — CID 146120802

IUPAC(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
SMILESCc1cccc(OC[C@@H]2CN(Cc3ccncc3)[C@H]3c4cc(F)ccc4OC[C@@H]23)n1
InChIInChI=1S/C24H24FN3O2/c1-16-3-2-4-23(27-16)30-14-18-13-28(12-17-7-9-26-10-8-17)24-20-11-19(25)5-6-22(20)29-15-21(18)24/h2-11,18,21,24H,12-15H2,1H3/t18-,21-,24-/m0/s1
InChIKeyLMZDKEFHWXEKQF-XZOYJPPVSA-N
MW405.47 g/mol
LogP4.18
Rot. Bonds5

About (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole

(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole (PubChem CID 146120802) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
PubChem CID146120802
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
SMILESCc1cccc(OC[C@@H]2CN(Cc3ccncc3)[C@H]3c4cc(F)ccc4OC[C@@H]23)n1
InChIInChI=1S/C24H24FN3O2/c1-16-3-2-4-23(27-16)30-14-18-13-28(12-17-7-9-26-10-8-17)24-20-11-19(25)5-6-22(20)29-15-21(18)24/h2-11,18,21,24H,12-15H2,1H3/t18-,21-,24-/m0/s1
InChIKeyLMZDKEFHWXEKQF-XZOYJPPVSA-N
XLogP4.18
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole with MolForge

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Related Compounds

N,N-diethyl-3-(6-methyl-8-phenyl-5,6,7,8-tetrahydro-2,6-naphthyridin-3-yloxy)propan-1-amine
CID 15983457
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CID 16006719
(6R,10bR)-9-(3-(piperidin-1-yl)propoxy)-6-(pyridin-3-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 44441067
(6S,10bR)-9-(3-(piperidin-1-yl)propoxy)-6-(pyridin-2-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 44441071
(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 45254127
(4S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 53465067
(4S)-3'-(6,6-dimethyl-2,3-dihydropyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 89997520
3-Methyl-2-[4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 9841261
2-(4-Piperidinopropoxyphenyl)indolizine
CID 9923762
1-Methyl-2-[2-methyl-4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 9925192
1-Ethyl-2-[4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 9968975
1'-[4-[1-(4-Fluorophenyl)indol-3-yl]butyl]spiro[2,3-dihydrochromene-4,4'-piperidine]
CID 10027638

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The IUPAC name of (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole (CID 146120802) is (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole.
What is the SMILES notation for (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The canonical SMILES for (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole is Cc1cccc(OC[C@@H]2CN(Cc3ccncc3)[C@H]3c4cc(F)ccc4OC[C@@H]23)n1.
What is the InChIKey of (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The InChIKey is LMZDKEFHWXEKQF-XZOYJPPVSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-16-3-2-4-23(27-16)30-14-18-13-28(12-17-7-9-26-10-8-17)24-20-11-19(25)5-6-22(20)29-15-21(18)24/h2-11,18,21,24H,12-15H2,1H3/t18-,21-,24-/m0/s1.
What are the key properties of (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole has a molecular weight of 405.47 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole is sourced from PubChem (CID 146120802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).