(3R)-7-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

C27H30ClFN4O4 — CID 153371829

IUPAC(3R)-7-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCOC[C@H]1Cn2cc(-c3cc(NC4CCOCC4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C27H30ClFN4O4/c1-36-16-22-14-32-12-19(23-10-26(30-11-24(23)28)31-21-4-6-37-7-5-21)9-25(32)27(35)33(22)13-18-8-20(29)3-2-17(18)15-34/h2-3,8-12,21-22,34H,4-7,13-16H2,1H3,(H,30,31)/t22-/m1/s1
InChIKeyGOLGQQDCUVJYJK-JOCHJYFZSA-N
MW529.01 g/mol
LogP4.10
Rot. Bonds8

About (3R)-7-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

(3R)-7-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 153371829) has the molecular formula C27H30ClFN4O4 and a molecular weight of 529.01 g/mol. Its IUPAC name is (3R)-7-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(3R)-7-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID153371829
Molecular FormulaC27H30ClFN4O4
Molecular Weight529.01 g/mol
Exact Mass528.19
IUPAC Name(3R)-7-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCOC[C@H]1Cn2cc(-c3cc(NC4CCOCC4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C27H30ClFN4O4/c1-36-16-22-14-32-12-19(23-10-26(30-11-24(23)28)31-21-4-6-37-7-5-21)9-25(32)27(35)33(22)13-18-8-20(29)3-2-17(18)15-34/h2-3,8-12,21-22,34H,4-7,13-16H2,1H3,(H,30,31)/t22-/m1/s1
InChIKeyGOLGQQDCUVJYJK-JOCHJYFZSA-N
XLogP4.10
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.01
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-7-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (3R)-7-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 153371829) is (3R)-7-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (3R)-7-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (3R)-7-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is COC[C@H]1Cn2cc(-c3cc(NC4CCOCC4)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1CO.
What is the InChIKey of (3R)-7-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is GOLGQQDCUVJYJK-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30ClFN4O4/c1-36-16-22-14-32-12-19(23-10-26(30-11-24(23)28)31-21-4-6-37-7-5-21)9-25(32)27(35)33(22)13-18-8-20(29)3-2-17(18)15-34/h2-3,8-12,21-22,34H,4-7,13-16H2,1H3,(H,30,31)/t22-/m1/s1.
What are the key properties of (3R)-7-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
(3R)-7-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 529.01 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 153371829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).