2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrochloride

C28H33ClFN3O7 — CID 67138469

About 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrochloride

2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrochloride (PubChem CID 67138469) has the molecular formula C28H33ClFN3O7 and a molecular weight of 578.04 g/mol. Its IUPAC name is 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrochloride
• PubChem CID: 67138469
• Molecular Formula: C28H33ClFN3O7
• Molecular Weight: 578.04 g/mol
• Exact Mass: 577.20
• IUPAC Name: 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrochloride
• SMILES: Cl.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OC(CC(=O)O)C(=O)N2
• InChI: InChI=1S/C28H32FN3O7.ClH/c1-6-37-19-10-15-12-32(26(30)22(15)23(29)25(19)38-7-2)13-18(33)14-8-16(28(3,4)5)24-17(9-14)31-27(36)20(39-24)11-21(34)35;/h8-10,20,30H,6-7,11-13H2,1-5H3,(H,31,36)(H,34,35);1H/b30-26-
• InChIKey: QJMVNMCRLBSAHD-AFCPYBGBSA-N
• XLogP: 4.54
• TPSA: 138.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.04
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrochloride?

The IUPAC name of 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrochloride (CID 67138469) is 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrochloride.

What is the SMILES notation for 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrochloride?

The canonical SMILES for 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrochloride is Cl.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OC(CC(=O)O)C(=O)N2.

What is the InChIKey of 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrochloride?

The InChIKey is QJMVNMCRLBSAHD-AFCPYBGBSA-N. The full InChI is InChI=1S/C28H32FN3O7.ClH/c1-6-37-19-10-15-12-32(26(30)22(15)23(29)25(19)38-7-2)13-18(33)14-8-16(28(3,4)5)24-17(9-14)31-27(36)20(39-24)11-21(34)35;/h8-10,20,30H,6-7,11-13H2,1-5H3,(H,31,36)(H,34,35);1H/b30-26-;.

What are the key properties of 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrochloride?

2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrochloride has a molecular weight of 578.04 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid;hydrochloride is sourced from PubChem (CID 67138469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).