1-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-3-hydroxyazetidin-3-yl]-2-hydroxyethanone

C29H28FN5O4 — CID 167400054

About 1-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-3-hydroxyazetidin-3-yl]-2-hydroxyethanone

1-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-3-hydroxyazetidin-3-yl]-2-hydroxyethanone (PubChem CID 167400054) has the molecular formula C29H28FN5O4 and a molecular weight of 529.57 g/mol. Its IUPAC name is 1-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-3-hydroxyazetidin-3-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-3-hydroxyazetidin-3-yl]-2-hydroxyethanone
• PubChem CID: 167400054
• Molecular Formula: C29H28FN5O4
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.21
• IUPAC Name: 1-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-3-hydroxyazetidin-3-yl]-2-hydroxyethanone
• SMILES: O=C(CO)C1(O)CN(c2nc(N3C[C@H]4CC[C@@H](C3)N4)c3ccc(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
• InChI: InChI=1S/C29H28FN5O4/c30-25-21(23-10-19(37)9-16-3-1-2-4-20(16)23)7-8-22-26(25)32-28(35-14-29(39,15-35)24(38)13-36)33-27(22)34-11-17-5-6-18(12-34)31-17/h1-4,7-10,17-18,31,36-37,39H,5-6,11-15H2/t17-,18+
• InChIKey: GRWPRRABGFCMEO-HDICACEKSA-N
• XLogP: 2.35
• TPSA: 122.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-3-hydroxyazetidin-3-yl]-2-hydroxyethanone?

The IUPAC name of 1-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-3-hydroxyazetidin-3-yl]-2-hydroxyethanone (CID 167400054) is 1-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-3-hydroxyazetidin-3-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-3-hydroxyazetidin-3-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-3-hydroxyazetidin-3-yl]-2-hydroxyethanone is O=C(CO)C1(O)CN(c2nc(N3C[C@H]4CC[C@@H](C3)N4)c3ccc(-c4cc(O)cc5ccccc45)c(F)c3n2)C1.

What is the InChIKey of 1-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-3-hydroxyazetidin-3-yl]-2-hydroxyethanone?

The InChIKey is GRWPRRABGFCMEO-HDICACEKSA-N. The full InChI is InChI=1S/C29H28FN5O4/c30-25-21(23-10-19(37)9-16-3-1-2-4-20(16)23)7-8-22-26(25)32-28(35-14-29(39,15-35)24(38)13-36)33-27(22)34-11-17-5-6-18(12-34)31-17/h1-4,7-10,17-18,31,36-37,39H,5-6,11-15H2/t17-,18+.

What are the key properties of 1-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-3-hydroxyazetidin-3-yl]-2-hydroxyethanone?

1-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-3-hydroxyazetidin-3-yl]-2-hydroxyethanone has a molecular weight of 529.57 g/mol, XLogP of 2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-3-hydroxyazetidin-3-yl]-2-hydroxyethanone is sourced from PubChem (CID 167400054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).