1-[3-[4-[7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one

C27H31N7O2 — CID 164545827

About 1-[3-[4-[7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-[7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 164545827) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-[3-[4-[7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 164545827
• Molecular Formula: C27H31N7O2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.25
• IUPAC Name: 1-[3-[4-[7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(N2CCC(c3cc(C)c4c(c3)Nc3ncnc(-c5ccnn5C)c3CO4)CC2)C1
• InChI: InChI=1S/C27H31N7O2/c1-4-24(35)34-13-20(14-34)33-9-6-18(7-10-33)19-11-17(2)26-22(12-19)31-27-21(15-36-26)25(28-16-29-27)23-5-8-30-32(23)3/h4-5,8,11-12,16,18,20H,1,6-7,9-10,13-15H2,2-3H3,(H,28,29,31)
• InChIKey: YJMLEVFNECVFAF-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-[7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 164545827) is 1-[3-[4-[7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-[7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-[7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCC(c3cc(C)c4c(c3)Nc3ncnc(-c5ccnn5C)c3CO4)CC2)C1.

What is the InChIKey of 1-[3-[4-[7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is YJMLEVFNECVFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-4-24(35)34-13-20(14-34)33-9-6-18(7-10-33)19-11-17(2)26-22(12-19)31-27-21(15-36-26)25(28-16-29-27)23-5-8-30-32(23)3/h4-5,8,11-12,16,18,20H,1,6-7,9-10,13-15H2,2-3H3,(H,28,29,31).

What are the key properties of 1-[3-[4-[7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?

1-[3-[4-[7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 485.59 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[7-methyl-4-(2-methylpyrazol-3-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164545827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).