2,5-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydro-3H-azepine;(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione

C31H52N2O3 — CID 142247854

About 2,5-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydro-3H-azepine;(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione

2,5-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydro-3H-azepine;(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione (PubChem CID 142247854) has the molecular formula C31H52N2O3 and a molecular weight of 500.77 g/mol. Its IUPAC name is 2,5-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydro-3H-azepine;(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: 2,5-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydro-3H-azepine;(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione
• PubChem CID: 142247854
• Molecular Formula: C31H52N2O3
• Molecular Weight: 500.77 g/mol
• Exact Mass: 500.40
• IUPAC Name: 2,5-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydro-3H-azepine;(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione
• SMILES: C/C=C\C1=CC(C)CCC(C)=N1.CC1CCC/C=C\[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1
• InChI: InChI=1S/C20H35NO3.C11H17N/c1-14-9-7-6-8-10-15(2)13-21-18(23)12-17(22)20(4,5)19(24)16(3)11-14;1-4-5-11-8-9(2)6-7-10(3)12-11/h8,10,14-17,22H,6-7,9,11-13H2,1-5H3,(H,21,23);4-5,8-9H,6-7H2,1-3H3/b10-8-;5-4-/t14?,15-,16?,17?;/m0./s1
• InChIKey: PXGNJPHNBYHMSX-FLYNRXHISA-N
• XLogP: 6.82
• TPSA: 78.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.77
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydro-3H-azepine;(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione?

The IUPAC name of 2,5-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydro-3H-azepine;(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione (CID 142247854) is 2,5-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydro-3H-azepine;(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for 2,5-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydro-3H-azepine;(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for 2,5-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydro-3H-azepine;(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione is C/C=C\C1=CC(C)CCC(C)=N1.CC1CCC/C=C\[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1.

What is the InChIKey of 2,5-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydro-3H-azepine;(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione?

The InChIKey is PXGNJPHNBYHMSX-FLYNRXHISA-N. The full InChI is InChI=1S/C20H35NO3.C11H17N/c1-14-9-7-6-8-10-15(2)13-21-18(23)12-17(22)20(4,5)19(24)16(3)11-14;1-4-5-11-8-9(2)6-7-10(3)12-11/h8,10,14-17,22H,6-7,9,11-13H2,1-5H3,(H,21,23);4-5,8-9H,6-7H2,1-3H3/b10-8-;5-4-/t14?,15-,16?,17?;/m0./s1.

What are the key properties of 2,5-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydro-3H-azepine;(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione?

2,5-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydro-3H-azepine;(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione has a molecular weight of 500.77 g/mol, XLogP of 6.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydro-3H-azepine;(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 142247854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).