4-[8,9-dimethyl-3-[(1-methylpyrrolidin-2-yl)methoxy]-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C36H42FN5O3 — CID 172596423

About 4-[8,9-dimethyl-3-[(1-methylpyrrolidin-2-yl)methoxy]-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[8,9-dimethyl-3-[(1-methylpyrrolidin-2-yl)methoxy]-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 172596423) has the molecular formula C36H42FN5O3 and a molecular weight of 611.76 g/mol. Its IUPAC name is 4-[8,9-dimethyl-3-[(1-methylpyrrolidin-2-yl)methoxy]-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[8,9-dimethyl-3-[(1-methylpyrrolidin-2-yl)methoxy]-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 172596423
• Molecular Formula: C36H42FN5O3
• Molecular Weight: 611.76 g/mol
• Exact Mass: 611.33
• IUPAC Name: 4-[8,9-dimethyl-3-[(1-methylpyrrolidin-2-yl)methoxy]-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3cc4nc(OCC5CCCN5C)nc(N5CCCOCC5)c4c4c3=NC(C)C(C)C=4)c12
• InChI: InChI=1S/C36H42FN5O3/c1-5-26-30(37)10-9-23-17-25(43)18-27(32(23)26)28-19-31-33(29-16-21(2)22(3)38-34(28)29)35(42-12-7-14-44-15-13-42)40-36(39-31)45-20-24-8-6-11-41(24)4/h9-10,16-19,21-22,24,43H,5-8,11-15,20H2,1-4H3
• InChIKey: WXXRKOKJJLUCRB-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 83.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.76
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8,9-dimethyl-3-[(1-methylpyrrolidin-2-yl)methoxy]-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[8,9-dimethyl-3-[(1-methylpyrrolidin-2-yl)methoxy]-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 172596423) is 4-[8,9-dimethyl-3-[(1-methylpyrrolidin-2-yl)methoxy]-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[8,9-dimethyl-3-[(1-methylpyrrolidin-2-yl)methoxy]-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[8,9-dimethyl-3-[(1-methylpyrrolidin-2-yl)methoxy]-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3cc4nc(OCC5CCCN5C)nc(N5CCCOCC5)c4c4c3=NC(C)C(C)C=4)c12.

What is the InChIKey of 4-[8,9-dimethyl-3-[(1-methylpyrrolidin-2-yl)methoxy]-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The InChIKey is WXXRKOKJJLUCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN5O3/c1-5-26-30(37)10-9-23-17-25(43)18-27(32(23)26)28-19-31-33(29-16-21(2)22(3)38-34(28)29)35(42-12-7-14-44-15-13-42)40-36(39-31)45-20-24-8-6-11-41(24)4/h9-10,16-19,21-22,24,43H,5-8,11-15,20H2,1-4H3.

What are the key properties of 4-[8,9-dimethyl-3-[(1-methylpyrrolidin-2-yl)methoxy]-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

4-[8,9-dimethyl-3-[(1-methylpyrrolidin-2-yl)methoxy]-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 611.76 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8,9-dimethyl-3-[(1-methylpyrrolidin-2-yl)methoxy]-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 172596423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).