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

C26H29N7O2 — CID 164545686

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

1-[3-[3-[(5R)-5,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 164545686) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 1-[3-[3-[(5R)-5,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-[(5R)-5,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 164545686
• Molecular Formula: C26H29N7O2
• Molecular Weight: 471.57 g/mol
• Exact Mass: 471.24
• IUPAC Name: 1-[3-[3-[(5R)-5,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(N2CC(c3cc(C)c4c(c3)Nc3ncnc(-c5cnn(C)c5)c3[C@@H](C)O4)C2)C1
• InChI: InChI=1S/C26H29N7O2/c1-5-22(34)33-12-20(13-33)32-10-19(11-32)17-6-15(2)25-21(7-17)30-26-23(16(3)35-25)24(27-14-28-26)18-8-29-31(4)9-18/h5-9,14,16,19-20H,1,10-13H2,2-4H3,(H,27,28,30)/t16-/m1/s1
• InChIKey: JOPFLIBPRYGDRW-MRXNPFEDSA-N
• XLogP: 3.18
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	3.18
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-[3-[(5R)-5,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[3-[(5R)-5,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 164545686) is 1-[3-[3-[(5R)-5,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[3-[(5R)-5,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CC(c3cc(C)c4c(c3)Nc3ncnc(-c5cnn(C)c5)c3[C@@H](C)O4)C2)C1.

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

The InChIKey is JOPFLIBPRYGDRW-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-5-22(34)33-12-20(13-33)32-10-19(11-32)17-6-15(2)25-21(7-17)30-26-23(16(3)35-25)24(27-14-28-26)18-8-29-31(4)9-18/h5-9,14,16,19-20H,1,10-13H2,2-4H3,(H,27,28,30)/t16-/m1/s1.

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

1-[3-[3-[(5R)-5,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 471.57 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[(5R)-5,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164545686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).