[4-(methylaminooxy)phenyl]methyl N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate

C33H31FN4O6 — CID 178079960

About [4-(methylaminooxy)phenyl]methyl N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate

[4-(methylaminooxy)phenyl]methyl N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate (PubChem CID 178079960) has the molecular formula C33H31FN4O6 and a molecular weight of 598.63 g/mol. Its IUPAC name is [4-(methylaminooxy)phenyl]methyl N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate.

Molecular Properties

• Compound Name: [4-(methylaminooxy)phenyl]methyl N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate
• PubChem CID: 178079960
• Molecular Formula: C33H31FN4O6
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.22
• IUPAC Name: [4-(methylaminooxy)phenyl]methyl N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate
• SMILES: CCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)OCc1ccc(ONC)cc1)CC3
• InChI: InChI=1S/C33H31FN4O6/c1-4-19-21-11-27-30-22(13-38(27)31(39)23(21)15-42-32(19)40)29-25(10-9-20-16(2)24(34)12-26(36-30)28(20)29)37-33(41)43-14-17-5-7-18(8-6-17)44-35-3/h5-8,11-12,19,25,35H,4,9-10,13-15H2,1-3H3,(H,37,41)
• InChIKey: UFDDLOJKNVAGKU-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.63
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(methylaminooxy)phenyl]methyl N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate?

The IUPAC name of [4-(methylaminooxy)phenyl]methyl N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate (CID 178079960) is [4-(methylaminooxy)phenyl]methyl N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate.

What is the SMILES notation for [4-(methylaminooxy)phenyl]methyl N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate?

The canonical SMILES for [4-(methylaminooxy)phenyl]methyl N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate is CCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)OCc1ccc(ONC)cc1)CC3.

What is the InChIKey of [4-(methylaminooxy)phenyl]methyl N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate?

The InChIKey is UFDDLOJKNVAGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O6/c1-4-19-21-11-27-30-22(13-38(27)31(39)23(21)15-42-32(19)40)29-25(10-9-20-16(2)24(34)12-26(36-30)28(20)29)37-33(41)43-14-17-5-7-18(8-6-17)44-35-3/h5-8,11-12,19,25,35H,4,9-10,13-15H2,1-3H3,(H,37,41).

What are the key properties of [4-(methylaminooxy)phenyl]methyl N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate?

[4-(methylaminooxy)phenyl]methyl N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate has a molecular weight of 598.63 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(methylaminooxy)phenyl]methyl N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)carbamate is sourced from PubChem (CID 178079960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).