methyl 4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoate

C30H27Cl2FN4O5 — CID 170015844

About methyl 4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoate

methyl 4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoate (PubChem CID 170015844) has the molecular formula C30H27Cl2FN4O5 and a molecular weight of 613.47 g/mol. Its IUPAC name is methyl 4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoate
• PubChem CID: 170015844
• Molecular Formula: C30H27Cl2FN4O5
• Molecular Weight: 613.47 g/mol
• Exact Mass: 612.13
• IUPAC Name: methyl 4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoate
• SMILES: [H]/N=C/C(=C\N)c1cc(Cl)c(C(=O)N2COc3c(cccc3-c3cc(N4CCOCC4)c(C(=O)OC)cc3F)C2)c(Cl)c1
• InChI: InChI=1S/C30H27Cl2FN4O5/c1-40-30(39)22-11-25(33)21(12-26(22)36-5-7-41-8-6-36)20-4-2-3-17-15-37(16-42-28(17)20)29(38)27-23(31)9-18(10-24(27)32)19(13-34)14-35/h2-4,9-14,34H,5-8,15-16,35H2,1H3/b19-14+,34-13+
• InChIKey: YHGRTELRTTXVRI-NKHHLFJESA-N
• XLogP: 5.36
• TPSA: 118.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.47
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoate?

The IUPAC name of methyl 4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoate (CID 170015844) is methyl 4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoate.

What is the SMILES notation for methyl 4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoate?

The canonical SMILES for methyl 4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoate is [H]/N=C/C(=C\N)c1cc(Cl)c(C(=O)N2COc3c(cccc3-c3cc(N4CCOCC4)c(C(=O)OC)cc3F)C2)c(Cl)c1.

What is the InChIKey of methyl 4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoate?

The InChIKey is YHGRTELRTTXVRI-NKHHLFJESA-N. The full InChI is InChI=1S/C30H27Cl2FN4O5/c1-40-30(39)22-11-25(33)21(12-26(22)36-5-7-41-8-6-36)20-4-2-3-17-15-37(16-42-28(17)20)29(38)27-23(31)9-18(10-24(27)32)19(13-34)14-35/h2-4,9-14,34H,5-8,15-16,35H2,1H3/b19-14+,34-13+.

What are the key properties of methyl 4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoate?

methyl 4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoate has a molecular weight of 613.47 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 170015844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).