4-[3-[(6R,8aS)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide

C29H28FN7O3 — CID 121461272

IUPAC4-[3-[(6R,8aS)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide
SMILESC[C@@]1(c2nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3F)c3c(N)nccn23)CC[C@H]2COC(=O)N2C1
InChIInChI=1S/C29H28FN7O3/c1-29(8-6-19-14-40-28(39)37(19)15-29)27-35-23(24-25(31)33-10-11-36(24)27)20-5-4-18(12-21(20)30)26(38)34-22-13-17(7-9-32-22)16-2-3-16/h4-5,7,9-13,16,19H,2-3,6,8,14-15H2,1H3,(H2,31,33)(H,32,34,38)/t19-,29+/m0/s1
InChIKeyHYSPIYIQKCKPCC-ADXZGYQBSA-N
MW541.59 g/mol
LogP4.51
Rot. Bonds5

About 4-[3-[(6R,8aS)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide

4-[3-[(6R,8aS)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide (PubChem CID 121461272) has the molecular formula C29H28FN7O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is 4-[3-[(6R,8aS)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide.

Molecular Properties

Compound Name4-[3-[(6R,8aS)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide
PubChem CID121461272
Molecular FormulaC29H28FN7O3
Molecular Weight541.59 g/mol
Exact Mass541.22
IUPAC Name4-[3-[(6R,8aS)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide
SMILESC[C@@]1(c2nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3F)c3c(N)nccn23)CC[C@H]2COC(=O)N2C1
InChIInChI=1S/C29H28FN7O3/c1-29(8-6-19-14-40-28(39)37(19)15-29)27-35-23(24-25(31)33-10-11-36(24)27)20-5-4-18(12-21(20)30)26(38)34-22-13-17(7-9-32-22)16-2-3-16/h4-5,7,9-13,16,19H,2-3,6,8,14-15H2,1H3,(H2,31,33)(H,32,34,38)/t19-,29+/m0/s1
InChIKeyHYSPIYIQKCKPCC-ADXZGYQBSA-N
XLogP4.51
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[3-[(6R,8aS)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6R,8aS)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide?
The IUPAC name of 4-[3-[(6R,8aS)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide (CID 121461272) is 4-[3-[(6R,8aS)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide.
What is the SMILES notation for 4-[3-[(6R,8aS)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide?
The canonical SMILES for 4-[3-[(6R,8aS)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide is C[C@@]1(c2nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3F)c3c(N)nccn23)CC[C@H]2COC(=O)N2C1.
What is the InChIKey of 4-[3-[(6R,8aS)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide?
The InChIKey is HYSPIYIQKCKPCC-ADXZGYQBSA-N. The full InChI is InChI=1S/C29H28FN7O3/c1-29(8-6-19-14-40-28(39)37(19)15-29)27-35-23(24-25(31)33-10-11-36(24)27)20-5-4-18(12-21(20)30)26(38)34-22-13-17(7-9-32-22)16-2-3-16/h4-5,7,9-13,16,19H,2-3,6,8,14-15H2,1H3,(H2,31,33)(H,32,34,38)/t19-,29+/m0/s1.
What are the key properties of 4-[3-[(6R,8aS)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide?
4-[3-[(6R,8aS)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide has a molecular weight of 541.59 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6R,8aS)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide is sourced from PubChem (CID 121461272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).