1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one

C34H35ClFN5O3 — CID 123700033

About 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one

1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one (PubChem CID 123700033) has the molecular formula C34H35ClFN5O3 and a molecular weight of 616.14 g/mol. Its IUPAC name is 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one
• PubChem CID: 123700033
• Molecular Formula: C34H35ClFN5O3
• Molecular Weight: 616.14 g/mol
• Exact Mass: 615.24
• IUPAC Name: 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one
• SMILES: CC1CCCCN1CC=CC(=O)N1CCCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
• InChI: InChI=1S/C34H35ClFN5O3/c1-23-7-2-3-13-40(23)14-5-10-33(42)41-15-6-16-43-32-20-29-27(19-30(32)41)34(38-22-37-29)39-26-11-12-31(28(35)18-26)44-21-24-8-4-9-25(36)17-24/h4-5,8-12,17-20,22-23H,2-3,6-7,13-16,21H2,1H3,(H,37,38,39)
• InChIKey: XNMMHZYSMCHVHQ-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.14
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one?

The IUPAC name of 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one (CID 123700033) is 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one.

What is the SMILES notation for 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one?

The canonical SMILES for 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one is CC1CCCCN1CC=CC(=O)N1CCCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21.

What is the InChIKey of 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one?

The InChIKey is XNMMHZYSMCHVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClFN5O3/c1-23-7-2-3-13-40(23)14-5-10-33(42)41-15-6-16-43-32-20-29-27(19-30(32)41)34(38-22-37-29)39-26-11-12-31(28(35)18-26)44-21-24-8-4-9-25(36)17-24/h4-5,8-12,17-20,22-23H,2-3,6-7,13-16,21H2,1H3,(H,37,38,39).

What are the key properties of 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one?

1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one has a molecular weight of 616.14 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8,9-dihydro-7H-pyrimido[5,4-h][1,5]benzoxazepin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 123700033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).