2-[(3S,4R)-4-(3,4-dihydro-1H-isochromen-7-yloxy)-3-fluoropiperidin-1-yl]-3,4-dimethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C23H26FN3O3 — CID 129277543

IUPAC2-[(3S,4R)-4-(3,4-dihydro-1H-isochromen-7-yloxy)-3-fluoropiperidin-1-yl]-3,4-dimethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCc1c(N2CC[C@@H](Oc3ccc4c(c3)COCC4)[C@@H](F)C2)nc2c(c1C)C(=O)NC2
InChIInChI=1S/C23H26FN3O3/c1-13-14(2)22(26-19-10-25-23(28)21(13)19)27-7-5-20(18(24)11-27)30-17-4-3-15-6-8-29-12-16(15)9-17/h3-4,9,18,20H,5-8,10-12H2,1-2H3,(H,25,28)/t18-,20+/m0/s1
InChIKeyAYUDEKUKZRBUTB-AZUAARDMSA-N
MW411.48 g/mol
LogP3.01
Rot. Bonds3

About 2-[(3S,4R)-4-(3,4-dihydro-1H-isochromen-7-yloxy)-3-fluoropiperidin-1-yl]-3,4-dimethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-[(3S,4R)-4-(3,4-dihydro-1H-isochromen-7-yloxy)-3-fluoropiperidin-1-yl]-3,4-dimethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 129277543) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[(3S,4R)-4-(3,4-dihydro-1H-isochromen-7-yloxy)-3-fluoropiperidin-1-yl]-3,4-dimethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-[(3S,4R)-4-(3,4-dihydro-1H-isochromen-7-yloxy)-3-fluoropiperidin-1-yl]-3,4-dimethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID129277543
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name2-[(3S,4R)-4-(3,4-dihydro-1H-isochromen-7-yloxy)-3-fluoropiperidin-1-yl]-3,4-dimethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCc1c(N2CC[C@@H](Oc3ccc4c(c3)COCC4)[C@@H](F)C2)nc2c(c1C)C(=O)NC2
InChIInChI=1S/C23H26FN3O3/c1-13-14(2)22(26-19-10-25-23(28)21(13)19)27-7-5-20(18(24)11-27)30-17-4-3-15-6-8-29-12-16(15)9-17/h3-4,9,18,20H,5-8,10-12H2,1-2H3,(H,25,28)/t18-,20+/m0/s1
InChIKeyAYUDEKUKZRBUTB-AZUAARDMSA-N
XLogP3.01
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,4R)-4-(3,4-dihydro-1H-isochromen-7-yloxy)-3-fluoropiperidin-1-yl]-3,4-dimethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

2-[4-(3,4-dihydro-1H-isochromen-7-yloxy)piperidin-1-yl]-3,4,6-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129278083
(7R)-2-[(3S,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129277429
2-[4-(3,4-dihydro-1H-isochromen-7-yloxy)piperidin-1-yl]-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 145341752
2-[4-(2,3-dihydro-1H-inden-5-yloxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129277802
6-[(3S,4R)-1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
CID 135171379
methyl 2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3,4-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetate
CID 129278042
2-[4-(cyclobutylmethoxy)piperidin-1-yl]-3,4-dimethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129277712
7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
CID 170108648
2-[4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129277820
2-[4-(3,4-dihydro-1H-isochromen-7-yloxy)piperidin-1-yl]-3-ethyl-7-(hydroxymethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129277682
(7S)-2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-6-ethyl-7-(hydroxymethyl)-3,4-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129278012
3-[(3S,4S)-3-hydroxy-1-(3-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxybenzonitrile
CID 129278033

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-(3,4-dihydro-1H-isochromen-7-yloxy)-3-fluoropiperidin-1-yl]-3,4-dimethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-[(3S,4R)-4-(3,4-dihydro-1H-isochromen-7-yloxy)-3-fluoropiperidin-1-yl]-3,4-dimethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 129277543) is 2-[(3S,4R)-4-(3,4-dihydro-1H-isochromen-7-yloxy)-3-fluoropiperidin-1-yl]-3,4-dimethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-[(3S,4R)-4-(3,4-dihydro-1H-isochromen-7-yloxy)-3-fluoropiperidin-1-yl]-3,4-dimethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-[(3S,4R)-4-(3,4-dihydro-1H-isochromen-7-yloxy)-3-fluoropiperidin-1-yl]-3,4-dimethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is Cc1c(N2CC[C@@H](Oc3ccc4c(c3)COCC4)[C@@H](F)C2)nc2c(c1C)C(=O)NC2.
What is the InChIKey of 2-[(3S,4R)-4-(3,4-dihydro-1H-isochromen-7-yloxy)-3-fluoropiperidin-1-yl]-3,4-dimethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is AYUDEKUKZRBUTB-AZUAARDMSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-13-14(2)22(26-19-10-25-23(28)21(13)19)27-7-5-20(18(24)11-27)30-17-4-3-15-6-8-29-12-16(15)9-17/h3-4,9,18,20H,5-8,10-12H2,1-2H3,(H,25,28)/t18-,20+/m0/s1.
What are the key properties of 2-[(3S,4R)-4-(3,4-dihydro-1H-isochromen-7-yloxy)-3-fluoropiperidin-1-yl]-3,4-dimethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-[(3S,4R)-4-(3,4-dihydro-1H-isochromen-7-yloxy)-3-fluoropiperidin-1-yl]-3,4-dimethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 411.48 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-(3,4-dihydro-1H-isochromen-7-yloxy)-3-fluoropiperidin-1-yl]-3,4-dimethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129277543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).