16-amino-15-fluoro-14-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid

C29H27FN4O6 — CID 11238117

About 16-amino-15-fluoro-14-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid

16-amino-15-fluoro-14-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid (PubChem CID 11238117) has the molecular formula C29H27FN4O6 and a molecular weight of 546.56 g/mol. Its IUPAC name is 16-amino-15-fluoro-14-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid.

Molecular Properties

• Compound Name: 16-amino-15-fluoro-14-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid
• PubChem CID: 11238117
• Molecular Formula: C29H27FN4O6
• Molecular Weight: 546.56 g/mol
• Exact Mass: 546.19
• IUPAC Name: 16-amino-15-fluoro-14-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn4c3c2Oc2cc3ccccc3cc2-4)C1
• InChI: InChI=1S/C29H27FN4O6/c1-29(2,3)40-28(38)32-16-8-9-33(12-16)24-21(30)22(31)20-23-26(24)39-19-11-15-7-5-4-6-14(15)10-18(19)34(23)13-17(25(20)35)27(36)37/h4-7,10-11,13,16H,8-9,12,31H2,1-3H3,(H,32,38)(H,36,37)
• InChIKey: RXJQBEZQIHLGBE-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 136.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.56
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-amino-15-fluoro-14-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid?

The IUPAC name of 16-amino-15-fluoro-14-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid (CID 11238117) is 16-amino-15-fluoro-14-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid.

What is the SMILES notation for 16-amino-15-fluoro-14-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid?

The canonical SMILES for 16-amino-15-fluoro-14-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid is CC(C)(C)OC(=O)NC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn4c3c2Oc2cc3ccccc3cc2-4)C1.

What is the InChIKey of 16-amino-15-fluoro-14-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid?

The InChIKey is RXJQBEZQIHLGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O6/c1-29(2,3)40-28(38)32-16-8-9-33(12-16)24-21(30)22(31)20-23-26(24)39-19-11-15-7-5-4-6-14(15)10-18(19)34(23)13-17(25(20)35)27(36)37/h4-7,10-11,13,16H,8-9,12,31H2,1-3H3,(H,32,38)(H,36,37).

What are the key properties of 16-amino-15-fluoro-14-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid?

16-amino-15-fluoro-14-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid has a molecular weight of 546.56 g/mol, XLogP of 4.77, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-amino-15-fluoro-14-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid is sourced from PubChem (CID 11238117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).