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

C23H25FN2O3 — CID 146120738

IUPAC[(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-cyclobutylmethanone
SMILESCc1cccc(OC[C@@H]2CN(C(=O)C3CCC3)[C@H]3c4cc(F)ccc4OC[C@@H]23)n1
InChIInChI=1S/C23H25FN2O3/c1-14-4-2-7-21(25-14)29-12-16-11-26(23(27)15-5-3-6-15)22-18-10-17(24)8-9-20(18)28-13-19(16)22/h2,4,7-10,15-16,19,22H,3,5-6,11-13H2,1H3/t16-,19-,22-/m0/s1
InChIKeyDNRKNJZCBLGDIR-BPXKWBHBSA-N
MW396.46 g/mol
LogP3.92
Rot. Bonds4

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

[(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-cyclobutylmethanone (PubChem CID 146120738) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is [(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-cyclobutylmethanone
PubChem CID146120738
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name[(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-cyclobutylmethanone
SMILESCc1cccc(OC[C@@H]2CN(C(=O)C3CCC3)[C@H]3c4cc(F)ccc4OC[C@@H]23)n1
InChIInChI=1S/C23H25FN2O3/c1-14-4-2-7-21(25-14)29-12-16-11-26(23(27)15-5-3-6-15)22-18-10-17(24)8-9-20(18)28-13-19(16)22/h2,4,7-10,15-16,19,22H,3,5-6,11-13H2,1H3/t16-,19-,22-/m0/s1
InChIKeyDNRKNJZCBLGDIR-BPXKWBHBSA-N
XLogP3.92
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3S,3aS,9bR)-N-cyclopropyl-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
CID 146120809
(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
(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
CID 146120662
[(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-morpholin-4-ylmethanone
CID 146120693
(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-pyridin-3-ylsulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
CID 146120729
(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
CID 146120765
cyclobutyl-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]methanone
CID 72717362
(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-N-(3,5-difluorophenyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
CID 146120562
cyclobutyl-[(2S)-2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methanone
CID 95817448
[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 171906443
N-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)cyclopentanecarboxamide
CID 110475821
cyclopropyl-[6-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepan-4-yl]methanone
CID 163058862

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-cyclobutylmethanone?
The IUPAC name of [(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-cyclobutylmethanone (CID 146120738) is [(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-cyclobutylmethanone?
The canonical SMILES for [(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-cyclobutylmethanone is Cc1cccc(OC[C@@H]2CN(C(=O)C3CCC3)[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]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-cyclobutylmethanone?
The InChIKey is DNRKNJZCBLGDIR-BPXKWBHBSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-14-4-2-7-21(25-14)29-12-16-11-26(23(27)15-5-3-6-15)22-18-10-17(24)8-9-20(18)28-13-19(16)22/h2,4,7-10,15-16,19,22H,3,5-6,11-13H2,1H3/t16-,19-,22-/m0/s1.
What are the key properties of [(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-cyclobutylmethanone?
[(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-cyclobutylmethanone has a molecular weight of 396.46 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 146120738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).