(4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one

C26H36FN3O2 — CID 58995277

About (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one

(4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one (PubChem CID 58995277) has the molecular formula C26H36FN3O2 and a molecular weight of 441.59 g/mol. Its IUPAC name is (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one.

Molecular Properties

• Compound Name: (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one
• PubChem CID: 58995277
• Molecular Formula: C26H36FN3O2
• Molecular Weight: 441.59 g/mol
• Exact Mass: 441.28
• IUPAC Name: (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one
• SMILES: CON(C)c1nc2c(c(C(C)C)n1)C(C)C([C@@H](C)C[C@@H](C)CC(C)=O)c1cc(F)ccc1-2
• InChI: InChI=1S/C26H36FN3O2/c1-14(2)24-23-18(6)22(16(4)11-15(3)12-17(5)31)21-13-19(27)9-10-20(21)25(23)29-26(28-24)30(7)32-8/h9-10,13-16,18,22H,11-12H2,1-8H3/t15-,16+,18?,22?/m1/s1
• InChIKey: QKXQRQFLFUTZFG-ASJKOTLKSA-N
• XLogP: 6.25
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.59
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one?

The IUPAC name of (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one (CID 58995277) is (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one.

What is the SMILES notation for (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one?

The canonical SMILES for (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one is CON(C)c1nc2c(c(C(C)C)n1)C(C)C([C@@H](C)C[C@@H](C)CC(C)=O)c1cc(F)ccc1-2.

What is the InChIKey of (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one?

The InChIKey is QKXQRQFLFUTZFG-ASJKOTLKSA-N. The full InChI is InChI=1S/C26H36FN3O2/c1-14(2)24-23-18(6)22(16(4)11-15(3)12-17(5)31)21-13-19(27)9-10-20(21)25(23)29-26(28-24)30(7)32-8/h9-10,13-16,18,22H,11-12H2,1-8H3/t15-,16+,18?,22?/m1/s1.

What are the key properties of (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one?

(4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one has a molecular weight of 441.59 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S)-6-[8-fluoro-2-[methoxy(methyl)amino]-5-methyl-4-propan-2-yl-5,6-dihydrobenzo[h]quinazolin-6-yl]-4-methylheptan-2-one is sourced from PubChem (CID 58995277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).