(6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C30H29FN4O2 — CID 153485542

About (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 153485542) has the molecular formula C30H29FN4O2 and a molecular weight of 496.59 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• PubChem CID: 153485542
• Molecular Formula: C30H29FN4O2
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.23
• IUPAC Name: (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(CF)nc5ccccc45)nc(OC4CCCC4)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C30H29FN4O2/c1-17-23-13-12-21-27(30(23,2)15-25(32-3)26(17)36)34-28(35-29(21)37-19-8-4-5-9-19)22-14-18(16-31)33-24-11-7-6-10-20(22)24/h6-7,10-11,14-15,17,19,23H,4-5,8-9,12-13,16H2,1-2H3/t17-,23-,30-/m1/s1
• InChIKey: KCHIXZMLKLATQX-SRYBNDGDSA-N
• XLogP: 6.32
• TPSA: 69.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The IUPAC name of (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 153485542) is (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

What is the SMILES notation for (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The canonical SMILES for (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(CF)nc5ccccc45)nc(OC4CCCC4)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The InChIKey is KCHIXZMLKLATQX-SRYBNDGDSA-N. The full InChI is InChI=1S/C30H29FN4O2/c1-17-23-13-12-21-27(30(23,2)15-25(32-3)26(17)36)34-28(35-29(21)37-19-8-4-5-9-19)22-14-18(16-31)33-24-11-7-6-10-20(22)24/h6-7,10-11,14-15,17,19,23H,4-5,8-9,12-13,16H2,1-2H3/t17-,23-,30-/m1/s1.

What are the key properties of (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

(6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 496.59 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 153485542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).