(14S)-18-amino-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-methyl-7-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile

C31H39FN6O3 — CID 176712972

About (14S)-18-amino-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-methyl-7-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile

(14S)-18-amino-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-methyl-7-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile (PubChem CID 176712972) has the molecular formula C31H39FN6O3 and a molecular weight of 562.69 g/mol. Its IUPAC name is (14S)-18-amino-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-methyl-7-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile.

Molecular Properties

• Compound Name: (14S)-18-amino-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-methyl-7-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile
• PubChem CID: 176712972
• Molecular Formula: C31H39FN6O3
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.31
• IUPAC Name: (14S)-18-amino-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-methyl-7-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile
• SMILES: C[C@H]1CCCOCc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCC23COC3)Cc2c1ccc(N)c2C#N
• InChI: InChI=1S/C31H39FN6O3/c1-20-4-2-11-39-16-25-27(12-23-22(20)5-6-26(34)24(23)14-33)35-29(36-28(25)38-10-8-31(38)17-40-18-31)41-19-30-7-3-9-37(30)15-21(32)13-30/h5-6,20-21H,2-4,7-13,15-19,34H2,1H3/t20-,21+,30-/m0/s1
• InChIKey: NRJQZDZCPZZKBH-NOUQMAPCSA-N
• XLogP: 3.87
• TPSA: 109.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
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 (14S)-18-amino-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-methyl-7-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile?

The IUPAC name of (14S)-18-amino-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-methyl-7-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile (CID 176712972) is (14S)-18-amino-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-methyl-7-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile.

What is the SMILES notation for (14S)-18-amino-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-methyl-7-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile?

The canonical SMILES for (14S)-18-amino-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-methyl-7-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile is C[C@H]1CCCOCc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCC23COC3)Cc2c1ccc(N)c2C#N.

What is the InChIKey of (14S)-18-amino-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-methyl-7-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile?

The InChIKey is NRJQZDZCPZZKBH-NOUQMAPCSA-N. The full InChI is InChI=1S/C31H39FN6O3/c1-20-4-2-11-39-16-25-27(12-23-22(20)5-6-26(34)24(23)14-33)35-29(36-28(25)38-10-8-31(38)17-40-18-31)41-19-30-7-3-9-37(30)15-21(32)13-30/h5-6,20-21H,2-4,7-13,15-19,34H2,1H3/t20-,21+,30-/m0/s1.

What are the key properties of (14S)-18-amino-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-methyl-7-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile?

(14S)-18-amino-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-methyl-7-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile has a molecular weight of 562.69 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-18-amino-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14-methyl-7-(6-oxa-1-azaspiro[3.3]heptan-1-yl)-10-oxa-4,6-diazatricyclo[13.4.0.03,8]nonadeca-1(15),3(8),4,6,16,18-hexaene-19-carbonitrile is sourced from PubChem (CID 176712972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).