(E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one

C29H29ClN2O4 — CID 45227672

About (E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one (PubChem CID 45227672) has the molecular formula C29H29ClN2O4 and a molecular weight of 505.01 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one
• PubChem CID: 45227672
• Molecular Formula: C29H29ClN2O4
• Molecular Weight: 505.01 g/mol
• Exact Mass: 504.18
• IUPAC Name: (E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccccc1Cl)N1CCOc2c(cc(-c3cccnc3)cc2OCC2CCCCO2)C1
• InChI: InChI=1S/C29H29ClN2O4/c30-26-9-2-1-6-21(26)10-11-28(33)32-13-15-35-29-24(19-32)16-23(22-7-5-12-31-18-22)17-27(29)36-20-25-8-3-4-14-34-25/h1-2,5-7,9-12,16-18,25H,3-4,8,13-15,19-20H2/b11-10+
• InChIKey: JZXWTDBNDZPUPG-ZHACJKMWSA-N
• XLogP: 5.78
• TPSA: 60.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.01
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one (CID 45227672) is (E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1Cl)N1CCOc2c(cc(-c3cccnc3)cc2OCC2CCCCO2)C1.

What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one?

The InChIKey is JZXWTDBNDZPUPG-ZHACJKMWSA-N. The full InChI is InChI=1S/C29H29ClN2O4/c30-26-9-2-1-6-21(26)10-11-28(33)32-13-15-35-29-24(19-32)16-23(22-7-5-12-31-18-22)17-27(29)36-20-25-8-3-4-14-34-25/h1-2,5-7,9-12,16-18,25H,3-4,8,13-15,19-20H2/b11-10+.

What are the key properties of (E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one?

(E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one has a molecular weight of 505.01 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-1-[9-(oxan-2-ylmethoxy)-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 45227672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).