1-[(11Z)-18-amino-19-cyano-5-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,11,16,18-heptaen-7-yl]azetidine-3-carboxamide

C29H34FN7O3 — CID 176712435

About 1-[(11Z)-18-amino-19-cyano-5-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,11,16,18-heptaen-7-yl]azetidine-3-carboxamide

1-[(11Z)-18-amino-19-cyano-5-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,11,16,18-heptaen-7-yl]azetidine-3-carboxamide (PubChem CID 176712435) has the molecular formula C29H34FN7O3 and a molecular weight of 547.64 g/mol. Its IUPAC name is 1-[(11Z)-18-amino-19-cyano-5-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,11,16,18-heptaen-7-yl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(11Z)-18-amino-19-cyano-5-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,11,16,18-heptaen-7-yl]azetidine-3-carboxamide
• PubChem CID: 176712435
• Molecular Formula: C29H34FN7O3
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.27
• IUPAC Name: 1-[(11Z)-18-amino-19-cyano-5-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,11,16,18-heptaen-7-yl]azetidine-3-carboxamide
• SMILES: N#Cc1c(N)ccc2c1Cc1nc(OCC34CCCN3C[C@H](F)C4)nc(N3CC(C(N)=O)C3)c1CO/C=C\CC2
• InChI: InChI=1S/C29H34FN7O3/c30-20-11-29(7-3-8-37(29)15-20)17-40-28-34-25-10-21-18(5-6-24(32)22(21)12-31)4-1-2-9-39-16-23(25)27(35-28)36-13-19(14-36)26(33)38/h2,5-6,9,19-20H,1,3-4,7-8,10-11,13-17,32H2,(H2,33,38)/b9-2-/t20-,29?/m1/s1
• InChIKey: FECWBDBZQFGTLJ-WOETUETGSA-N
• XLogP: 2.37
• TPSA: 143.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(11Z)-18-amino-19-cyano-5-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,11,16,18-heptaen-7-yl]azetidine-3-carboxamide?

The IUPAC name of 1-[(11Z)-18-amino-19-cyano-5-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,11,16,18-heptaen-7-yl]azetidine-3-carboxamide (CID 176712435) is 1-[(11Z)-18-amino-19-cyano-5-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,11,16,18-heptaen-7-yl]azetidine-3-carboxamide.

What is the SMILES notation for 1-[(11Z)-18-amino-19-cyano-5-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,11,16,18-heptaen-7-yl]azetidine-3-carboxamide?

The canonical SMILES for 1-[(11Z)-18-amino-19-cyano-5-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,11,16,18-heptaen-7-yl]azetidine-3-carboxamide is N#Cc1c(N)ccc2c1Cc1nc(OCC34CCCN3C[C@H](F)C4)nc(N3CC(C(N)=O)C3)c1CO/C=C\CC2.

What is the InChIKey of 1-[(11Z)-18-amino-19-cyano-5-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,11,16,18-heptaen-7-yl]azetidine-3-carboxamide?

The InChIKey is FECWBDBZQFGTLJ-WOETUETGSA-N. The full InChI is InChI=1S/C29H34FN7O3/c30-20-11-29(7-3-8-37(29)15-20)17-40-28-34-25-10-21-18(5-6-24(32)22(21)12-31)4-1-2-9-39-16-23(25)27(35-28)36-13-19(14-36)26(33)38/h2,5-6,9,19-20H,1,3-4,7-8,10-11,13-17,32H2,(H2,33,38)/b9-2-/t20-,29?/m1/s1.

What are the key properties of 1-[(11Z)-18-amino-19-cyano-5-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,11,16,18-heptaen-7-yl]azetidine-3-carboxamide?

1-[(11Z)-18-amino-19-cyano-5-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,11,16,18-heptaen-7-yl]azetidine-3-carboxamide has a molecular weight of 547.64 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(11Z)-18-amino-19-cyano-5-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,11,16,18-heptaen-7-yl]azetidine-3-carboxamide is sourced from PubChem (CID 176712435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).