tert-butyl 3-[4-[(5S)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate

C29H39FN6O4 — CID 167141580

About tert-butyl 3-[4-[(5S)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[(5S)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate (PubChem CID 167141580) has the molecular formula C29H39FN6O4 and a molecular weight of 554.67 g/mol. Its IUPAC name is tert-butyl 3-[4-[(5S)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[(5S)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate
• PubChem CID: 167141580
• Molecular Formula: C29H39FN6O4
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.30
• IUPAC Name: tert-butyl 3-[4-[(5S)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate
• SMILES: C[C@@H]1Oc2c(F)cc(C3CCN(C4CN(C(=O)OC(C)(C)C)C4)CC3)cc2Nc2ncnc(N3CCOCC3)c21
• InChI: InChI=1S/C29H39FN6O4/c1-18-24-26(31-17-32-27(24)35-9-11-38-12-10-35)33-23-14-20(13-22(30)25(23)39-18)19-5-7-34(8-6-19)21-15-36(16-21)28(37)40-29(2,3)4/h13-14,17-19,21H,5-12,15-16H2,1-4H3,(H,31,32,33)/t18-/m0/s1
• InChIKey: LGZMMWJGIGHKEY-SFHVURJKSA-N
• XLogP: 4.45
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(5S)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[(5S)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate (CID 167141580) is tert-butyl 3-[4-[(5S)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[(5S)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[(5S)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate is C[C@@H]1Oc2c(F)cc(C3CCN(C4CN(C(=O)OC(C)(C)C)C4)CC3)cc2Nc2ncnc(N3CCOCC3)c21.

What is the InChIKey of tert-butyl 3-[4-[(5S)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate?

The InChIKey is LGZMMWJGIGHKEY-SFHVURJKSA-N. The full InChI is InChI=1S/C29H39FN6O4/c1-18-24-26(31-17-32-27(24)35-9-11-38-12-10-35)33-23-14-20(13-22(30)25(23)39-18)19-5-7-34(8-6-19)21-15-36(16-21)28(37)40-29(2,3)4/h13-14,17-19,21H,5-12,15-16H2,1-4H3,(H,31,32,33)/t18-/m0/s1.

What are the key properties of tert-butyl 3-[4-[(5S)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate?

tert-butyl 3-[4-[(5S)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate has a molecular weight of 554.67 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[(5S)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 167141580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).