4-[8-amino-3-[(7R,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H23F4N7O3 — CID 77106246

IUPAC4-[8-amino-3-[(7R,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4COCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12
InChIInChI=1S/C27H23F4N7O3/c28-19-9-14(26(40)35-20-10-16(5-6-33-20)27(29,30)31)2-4-18(19)22-23-24(32)34-7-8-37(23)25(36-22)15-1-3-17-12-41-13-21(39)38(17)11-15/h2,4-10,15,17H,1,3,11-13H2,(H2,32,34)(H,33,35,40)/t15-,17+/m1/s1
InChIKeyIKMPSGMVJMNBLT-WBVHZDCISA-N
MW569.52 g/mol
LogP3.89
Rot. Bonds4

About 4-[8-amino-3-[(7R,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(7R,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 77106246) has the molecular formula C27H23F4N7O3 and a molecular weight of 569.52 g/mol. Its IUPAC name is 4-[8-amino-3-[(7R,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(7R,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID77106246
Molecular FormulaC27H23F4N7O3
Molecular Weight569.52 g/mol
Exact Mass569.18
IUPAC Name4-[8-amino-3-[(7R,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4COCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12
InChIInChI=1S/C27H23F4N7O3/c28-19-9-14(26(40)35-20-10-16(5-6-33-20)27(29,30)31)2-4-18(19)22-23-24(32)34-7-8-37(23)25(36-22)15-1-3-17-12-41-13-21(39)38(17)11-15/h2,4-10,15,17H,1,3,11-13H2,(H2,32,34)(H,33,35,40)/t15-,17+/m1/s1
InChIKeyIKMPSGMVJMNBLT-WBVHZDCISA-N
XLogP3.89
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-3-[(7R,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(7R,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(7R,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 77106246) is 4-[8-amino-3-[(7R,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(7R,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(7R,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccn2c([C@@H]3CC[C@H]4COCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12.
What is the InChIKey of 4-[8-amino-3-[(7R,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is IKMPSGMVJMNBLT-WBVHZDCISA-N. The full InChI is InChI=1S/C27H23F4N7O3/c28-19-9-14(26(40)35-20-10-16(5-6-33-20)27(29,30)31)2-4-18(19)22-23-24(32)34-7-8-37(23)25(36-22)15-1-3-17-12-41-13-21(39)38(17)11-15/h2,4-10,15,17H,1,3,11-13H2,(H2,32,34)(H,33,35,40)/t15-,17+/m1/s1.
What are the key properties of 4-[8-amino-3-[(7R,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(7R,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 569.52 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(7R,9aS)-4-oxo-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 77106246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).