6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(8-oxo-6,7-dihydro-5H-indolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C20H22FN5O3 — CID 71499012

IUPAC6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(8-oxo-6,7-dihydro-5H-indolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1COCC[C@H]1Nc1nc(-c2cc3n(c2)CCCC3=O)c2c(c1F)CNC2=O
InChIInChI=1S/C20H22FN5O3/c21-17-11-7-23-20(28)16(11)18(10-6-14-15(27)2-1-4-26(14)8-10)25-19(17)24-13-3-5-29-9-12(13)22/h6,8,12-13H,1-5,7,9,22H2,(H,23,28)(H,24,25)/t12-,13+/m0/s1
InChIKeyWEQFWWICPJNSHW-QWHCGFSZSA-N
MW399.43 g/mol
LogP1.44
Rot. Bonds3

About 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(8-oxo-6,7-dihydro-5H-indolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(8-oxo-6,7-dihydro-5H-indolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 71499012) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(8-oxo-6,7-dihydro-5H-indolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(8-oxo-6,7-dihydro-5H-indolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID71499012
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(8-oxo-6,7-dihydro-5H-indolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1COCC[C@H]1Nc1nc(-c2cc3n(c2)CCCC3=O)c2c(c1F)CNC2=O
InChIInChI=1S/C20H22FN5O3/c21-17-11-7-23-20(28)16(11)18(10-6-14-15(27)2-1-4-26(14)8-10)25-19(17)24-13-3-5-29-9-12(13)22/h6,8,12-13H,1-5,7,9,22H2,(H,23,28)(H,24,25)/t12-,13+/m0/s1
InChIKeyWEQFWWICPJNSHW-QWHCGFSZSA-N
XLogP1.44
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(8-oxo-6,7-dihydro-5H-indolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(Oxan-4-Ylamino)pyrimidin-4-Yl]-5-(Phenylmethyl)-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One
CID 126480560
2-(2,6-Difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118341329
6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341355
2-(2,6-Difluorophenyl)-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118341389
4-[6-[[2-(2,6-Difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]morpholin-3-one
CID 118341405
5-(2-Methoxyethyl)-2-[2-(Oxan-4-Ylamino)pyrimidin-4-Yl]-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One
CID 126480561
7-[2-(Oxan-4-Ylamino)pyrimidin-4-Yl]-3,4-Dihydro-2~{h}-Pyrrolo[1,2-A]pyrazin-1-One
CID 126480566
5-Benzyl-1-methyl-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin-4-one
CID 137658266
2-(2,6-Difluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 168284796
N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-pyrrolidine]-2-yl)-2-pyridinyl]pyridine-2-carboxamide
CID 57396966
US9833448, Example 6
CID 87055195
US9833448, Example 17
CID 87055366

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(8-oxo-6,7-dihydro-5H-indolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(8-oxo-6,7-dihydro-5H-indolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 71499012) is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(8-oxo-6,7-dihydro-5H-indolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(8-oxo-6,7-dihydro-5H-indolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(8-oxo-6,7-dihydro-5H-indolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is N[C@H]1COCC[C@H]1Nc1nc(-c2cc3n(c2)CCCC3=O)c2c(c1F)CNC2=O.
What is the InChIKey of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(8-oxo-6,7-dihydro-5H-indolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is WEQFWWICPJNSHW-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H22FN5O3/c21-17-11-7-23-20(28)16(11)18(10-6-14-15(27)2-1-4-26(14)8-10)25-19(17)24-13-3-5-29-9-12(13)22/h6,8,12-13H,1-5,7,9,22H2,(H,23,28)(H,24,25)/t12-,13+/m0/s1.
What are the key properties of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(8-oxo-6,7-dihydro-5H-indolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(8-oxo-6,7-dihydro-5H-indolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 399.43 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(8-oxo-6,7-dihydro-5H-indolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 71499012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).