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

C29H36FN7O3 — CID 171408497

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

tert-butyl 3-[4-[7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate (PubChem CID 171408497) has the molecular formula C29H36FN7O3 and a molecular weight of 549.65 g/mol. Its IUPAC name is tert-butyl 3-[4-[7-fluoro-5-methyl-4-(1-methylpyrazol-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-[7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate
• PubChem CID: 171408497
• Molecular Formula: C29H36FN7O3
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.29
• IUPAC Name: tert-butyl 3-[4-[7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate
• SMILES: CC1Oc2c(F)cc(C3CCN(C4CN(C(=O)OC(C)(C)C)C4)CC3)cc2Nc2ncnc(-c3cnn(C)c3)c21
• InChI: InChI=1S/C29H36FN7O3/c1-17-24-25(20-12-33-35(5)13-20)31-16-32-27(24)34-23-11-19(10-22(30)26(23)39-17)18-6-8-36(9-7-18)21-14-37(15-21)28(38)40-29(2,3)4/h10-13,16-18,21H,6-9,14-15H2,1-5H3,(H,31,32,34)
• InChIKey: ROUDFJFVLIGQQM-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[7-fluoro-5-methyl-4-(1-methylpyrazol-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-[7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate (CID 171408497) is tert-butyl 3-[4-[7-fluoro-5-methyl-4-(1-methylpyrazol-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-[7-fluoro-5-methyl-4-(1-methylpyrazol-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-[7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate is CC1Oc2c(F)cc(C3CCN(C4CN(C(=O)OC(C)(C)C)C4)CC3)cc2Nc2ncnc(-c3cnn(C)c3)c21.

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

The InChIKey is ROUDFJFVLIGQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN7O3/c1-17-24-25(20-12-33-35(5)13-20)31-16-32-27(24)34-23-11-19(10-22(30)26(23)39-17)18-6-8-36(9-7-18)21-14-37(15-21)28(38)40-29(2,3)4/h10-13,16-18,21H,6-9,14-15H2,1-5H3,(H,31,32,34).

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

tert-butyl 3-[4-[7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate has a molecular weight of 549.65 g/mol, XLogP of 5.01, 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-[7-fluoro-5-methyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 171408497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).