3-[2-[4-[(E)-C-[4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

C35H40F2N6O3 — CID 71316830

About 3-[2-[4-[(E)-C-[4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

3-[2-[4-[(E)-C-[4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 71316830) has the molecular formula C35H40F2N6O3 and a molecular weight of 630.74 g/mol. Its IUPAC name is 3-[2-[4-[(E)-C-[4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[2-[4-[(E)-C-[4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 71316830
• Molecular Formula: C35H40F2N6O3
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.31
• IUPAC Name: 3-[2-[4-[(E)-C-[4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
• SMILES: Cc1nc2n(c(=O)c1CCN1CCC(/C(=N\O)c3ccc(F)cc3N3CCC(c4noc5cc(F)ccc45)CC3)CC1)CCCC2
• InChI: InChI=1S/C35H40F2N6O3/c1-22-27(35(44)43-14-3-2-4-32(43)38-22)13-17-41-15-9-23(10-16-41)33(39-45)28-7-5-25(36)20-30(28)42-18-11-24(12-19-42)34-29-8-6-26(37)21-31(29)46-40-34/h5-8,20-21,23-24,45H,2-4,9-19H2,1H3/b39-33+
• InChIKey: GQIQUGILXGRQGO-YQOUJOJOSA-N
• XLogP: 5.82
• TPSA: 99.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(E)-C-[4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 3-[2-[4-[(E)-C-[4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 71316830) is 3-[2-[4-[(E)-C-[4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 3-[2-[4-[(E)-C-[4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 3-[2-[4-[(E)-C-[4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is Cc1nc2n(c(=O)c1CCN1CCC(/C(=N\O)c3ccc(F)cc3N3CCC(c4noc5cc(F)ccc45)CC3)CC1)CCCC2.

What is the InChIKey of 3-[2-[4-[(E)-C-[4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

The InChIKey is GQIQUGILXGRQGO-YQOUJOJOSA-N. The full InChI is InChI=1S/C35H40F2N6O3/c1-22-27(35(44)43-14-3-2-4-32(43)38-22)13-17-41-15-9-23(10-16-41)33(39-45)28-7-5-25(36)20-30(28)42-18-11-24(12-19-42)34-29-8-6-26(37)21-31(29)46-40-34/h5-8,20-21,23-24,45H,2-4,9-19H2,1H3/b39-33+.

What are the key properties of 3-[2-[4-[(E)-C-[4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

3-[2-[4-[(E)-C-[4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 630.74 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(E)-C-[4-fluoro-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]phenyl]-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 71316830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).