(5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-7-one

C30H22F2N4O — CID 153485630

About (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-7-one

(5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-7-one (PubChem CID 153485630) has the molecular formula C30H22F2N4O and a molecular weight of 492.53 g/mol. Its IUPAC name is (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-7-one
• PubChem CID: 153485630
• Molecular Formula: C30H22F2N4O
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.18
• IUPAC Name: (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-7-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5c(F)cccc45)nc(-c4ccccc4F)c3C[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C30H22F2N4O/c1-15-12-19(17-9-7-11-23(32)26(17)34-15)29-35-25(18-8-5-6-10-22(18)31)20-13-21-16(2)27(37)24(33-4)14-30(21,3)28(20)36-29/h5-12,14,16,21H,13H2,1-3H3/t16-,21-,30-/m1/s1
• InChIKey: MAIDCFPMMIGCEY-OOKUUPAKSA-N
• XLogP: 6.40
• TPSA: 60.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-7-one?

The IUPAC name of (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-7-one (CID 153485630) is (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-7-one.

What is the SMILES notation for (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-7-one?

The canonical SMILES for (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-7-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5c(F)cccc45)nc(-c4ccccc4F)c3C[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-7-one?

The InChIKey is MAIDCFPMMIGCEY-OOKUUPAKSA-N. The full InChI is InChI=1S/C30H22F2N4O/c1-15-12-19(17-9-7-11-23(32)26(17)34-15)29-35-25(18-8-5-6-10-22(18)31)20-13-21-16(2)27(37)24(33-4)14-30(21,3)28(20)36-29/h5-12,14,16,21H,13H2,1-3H3/t16-,21-,30-/m1/s1.

What are the key properties of (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-7-one?

(5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-7-one has a molecular weight of 492.53 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aS)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidin-7-one is sourced from PubChem (CID 153485630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).