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

C24H29FN2O3 — CID 146120799

IUPAC(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(oxan-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
SMILESCc1cccc(OC[C@@H]2CN(CC3CCOCC3)[C@H]3c4cc(F)ccc4OC[C@@H]23)n1
InChIInChI=1S/C24H29FN2O3/c1-16-3-2-4-23(26-16)30-14-18-13-27(12-17-7-9-28-10-8-17)24-20-11-19(25)5-6-22(20)29-15-21(18)24/h2-6,11,17-18,21,24H,7-10,12-15H2,1H3/t18-,21-,24-/m0/s1
InChIKeyNCMRUPOVCCRRPN-XZOYJPPVSA-N
MW412.51 g/mol
LogP4.02
Rot. Bonds5

About (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(oxan-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-(oxan-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole (PubChem CID 146120799) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(oxan-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-(oxan-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
PubChem CID146120799
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(oxan-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
SMILESCc1cccc(OC[C@@H]2CN(CC3CCOCC3)[C@H]3c4cc(F)ccc4OC[C@@H]23)n1
InChIInChI=1S/C24H29FN2O3/c1-16-3-2-4-23(26-16)30-14-18-13-27(12-17-7-9-28-10-8-17)24-20-11-19(25)5-6-22(20)29-15-21(18)24/h2-6,11,17-18,21,24H,7-10,12-15H2,1H3/t18-,21-,24-/m0/s1
InChIKeyNCMRUPOVCCRRPN-XZOYJPPVSA-N
XLogP4.02
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(oxan-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-(oxan-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole (CID 146120799) is (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(oxan-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-(oxan-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-(oxan-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole is Cc1cccc(OC[C@@H]2CN(CC3CCOCC3)[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-(oxan-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The InChIKey is NCMRUPOVCCRRPN-XZOYJPPVSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-16-3-2-4-23(26-16)30-14-18-13-27(12-17-7-9-28-10-8-17)24-20-11-19(25)5-6-22(20)29-15-21(18)24/h2-6,11,17-18,21,24H,7-10,12-15H2,1H3/t18-,21-,24-/m0/s1.
What are the key properties of (3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-(oxan-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-(oxan-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole has a molecular weight of 412.51 g/mol, XLogP of 4.02, 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-(oxan-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole is sourced from PubChem (CID 146120799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).