(5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)-2-oxoethyl]piperidin-2-one

C30H27FN4O3 — CID 159282629

IUPAC(5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)-2-oxoethyl]piperidin-2-one
SMILESCOc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4nccn4c2)=NC3)CCC1=O
InChIInChI=1S/C30H27FN4O3/c1-38-27-4-2-3-25(31)24(27)18-35-16-19(5-10-29(35)37)13-26(36)20-6-7-21-15-33-30(23(21)14-20)22-8-9-28-32-11-12-34(28)17-22/h2-4,6-9,11-12,14,17,19H,5,10,13,15-16,18H2,1H3/t19-/m0/s1
InChIKeyKZCOKFSKRVIGCL-IBGZPJMESA-N
MW510.57 g/mol
LogP4.84
Rot. Bonds7

About (5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)-2-oxoethyl]piperidin-2-one

(5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)-2-oxoethyl]piperidin-2-one (PubChem CID 159282629) has the molecular formula C30H27FN4O3 and a molecular weight of 510.57 g/mol. Its IUPAC name is (5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)-2-oxoethyl]piperidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)-2-oxoethyl]piperidin-2-one
PubChem CID159282629
Molecular FormulaC30H27FN4O3
Molecular Weight510.57 g/mol
Exact Mass510.21
IUPAC Name(5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)-2-oxoethyl]piperidin-2-one
SMILESCOc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4nccn4c2)=NC3)CCC1=O
InChIInChI=1S/C30H27FN4O3/c1-38-27-4-2-3-25(31)24(27)18-35-16-19(5-10-29(35)37)13-26(36)20-6-7-21-15-33-30(23(21)14-20)22-8-9-28-32-11-12-34(28)17-22/h2-4,6-9,11-12,14,17,19H,5,10,13,15-16,18H2,1H3/t19-/m0/s1
InChIKeyKZCOKFSKRVIGCL-IBGZPJMESA-N
XLogP4.84
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)-2-oxoethyl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)-2-oxoethyl]piperidin-2-one?
The IUPAC name of (5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)-2-oxoethyl]piperidin-2-one (CID 159282629) is (5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)-2-oxoethyl]piperidin-2-one.
What is the SMILES notation for (5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)-2-oxoethyl]piperidin-2-one?
The canonical SMILES for (5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)-2-oxoethyl]piperidin-2-one is COc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccc4nccn4c2)=NC3)CCC1=O.
What is the InChIKey of (5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)-2-oxoethyl]piperidin-2-one?
The InChIKey is KZCOKFSKRVIGCL-IBGZPJMESA-N. The full InChI is InChI=1S/C30H27FN4O3/c1-38-27-4-2-3-25(31)24(27)18-35-16-19(5-10-29(35)37)13-26(36)20-6-7-21-15-33-30(23(21)14-20)22-8-9-28-32-11-12-34(28)17-22/h2-4,6-9,11-12,14,17,19H,5,10,13,15-16,18H2,1H3/t19-/m0/s1.
What are the key properties of (5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)-2-oxoethyl]piperidin-2-one?
(5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)-2-oxoethyl]piperidin-2-one has a molecular weight of 510.57 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)-2-oxoethyl]piperidin-2-one is sourced from PubChem (CID 159282629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).