(4R)-2-(cyclopropylmethyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(3-methoxyazetidine-1-carbonyl)-4-methyl-3H-pyrido[1,2-a]pyrazine-1,8-dione

C28H29FN4O5S — CID 69086942

About (4R)-2-(cyclopropylmethyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(3-methoxyazetidine-1-carbonyl)-4-methyl-3H-pyrido[1,2-a]pyrazine-1,8-dione

(4R)-2-(cyclopropylmethyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(3-methoxyazetidine-1-carbonyl)-4-methyl-3H-pyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 69086942) has the molecular formula C28H29FN4O5S and a molecular weight of 552.63 g/mol. Its IUPAC name is (4R)-2-(cyclopropylmethyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(3-methoxyazetidine-1-carbonyl)-4-methyl-3H-pyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

• Compound Name: (4R)-2-(cyclopropylmethyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(3-methoxyazetidine-1-carbonyl)-4-methyl-3H-pyrido[1,2-a]pyrazine-1,8-dione
• PubChem CID: 69086942
• Molecular Formula: C28H29FN4O5S
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.18
• IUPAC Name: (4R)-2-(cyclopropylmethyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(3-methoxyazetidine-1-carbonyl)-4-methyl-3H-pyrido[1,2-a]pyrazine-1,8-dione
• SMILES: COC1CN(C(=O)[C@@]2(C)CN(CC3CC3)C(=O)c3c(O)c(=O)c(-c4ncc(Cc5ccc(F)cc5)s4)cn32)C1
• InChI: InChI=1S/C28H29FN4O5S/c1-28(27(37)31-12-19(13-31)38-2)15-32(11-17-3-4-17)26(36)22-24(35)23(34)21(14-33(22)28)25-30-10-20(39-25)9-16-5-7-18(29)8-6-16/h5-8,10,14,17,19,35H,3-4,9,11-13,15H2,1-2H3/t28-/m1/s1
• InChIKey: FYIJCABCXMDFMY-MUUNZHRXSA-N
• XLogP: 2.85
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(cyclopropylmethyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(3-methoxyazetidine-1-carbonyl)-4-methyl-3H-pyrido[1,2-a]pyrazine-1,8-dione?

The IUPAC name of (4R)-2-(cyclopropylmethyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(3-methoxyazetidine-1-carbonyl)-4-methyl-3H-pyrido[1,2-a]pyrazine-1,8-dione (CID 69086942) is (4R)-2-(cyclopropylmethyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(3-methoxyazetidine-1-carbonyl)-4-methyl-3H-pyrido[1,2-a]pyrazine-1,8-dione.

What is the SMILES notation for (4R)-2-(cyclopropylmethyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(3-methoxyazetidine-1-carbonyl)-4-methyl-3H-pyrido[1,2-a]pyrazine-1,8-dione?

The canonical SMILES for (4R)-2-(cyclopropylmethyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(3-methoxyazetidine-1-carbonyl)-4-methyl-3H-pyrido[1,2-a]pyrazine-1,8-dione is COC1CN(C(=O)[C@@]2(C)CN(CC3CC3)C(=O)c3c(O)c(=O)c(-c4ncc(Cc5ccc(F)cc5)s4)cn32)C1.

What is the InChIKey of (4R)-2-(cyclopropylmethyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(3-methoxyazetidine-1-carbonyl)-4-methyl-3H-pyrido[1,2-a]pyrazine-1,8-dione?

The InChIKey is FYIJCABCXMDFMY-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H29FN4O5S/c1-28(27(37)31-12-19(13-31)38-2)15-32(11-17-3-4-17)26(36)22-24(35)23(34)21(14-33(22)28)25-30-10-20(39-25)9-16-5-7-18(29)8-6-16/h5-8,10,14,17,19,35H,3-4,9,11-13,15H2,1-2H3/t28-/m1/s1.

What are the key properties of (4R)-2-(cyclopropylmethyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(3-methoxyazetidine-1-carbonyl)-4-methyl-3H-pyrido[1,2-a]pyrazine-1,8-dione?

(4R)-2-(cyclopropylmethyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(3-methoxyazetidine-1-carbonyl)-4-methyl-3H-pyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 552.63 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-(cyclopropylmethyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(3-methoxyazetidine-1-carbonyl)-4-methyl-3H-pyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 69086942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).