(15S)-19-amino-7-[(2S,4R)-2,4-dimethylazetidin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-10-oxa-4,6-diazatricyclo[14.4.0.03,8]icosa-1(16),3(8),4,6,17,19-hexaene-20-carbonitrile

C32H43FN6O2 — CID 176712668

About (15S)-19-amino-7-[(2S,4R)-2,4-dimethylazetidin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-10-oxa-4,6-diazatricyclo[14.4.0.03,8]icosa-1(16),3(8),4,6,17,19-hexaene-20-carbonitrile

(15S)-19-amino-7-[(2S,4R)-2,4-dimethylazetidin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-10-oxa-4,6-diazatricyclo[14.4.0.03,8]icosa-1(16),3(8),4,6,17,19-hexaene-20-carbonitrile (PubChem CID 176712668) has the molecular formula C32H43FN6O2 and a molecular weight of 562.73 g/mol. Its IUPAC name is (15S)-19-amino-7-[(2S,4R)-2,4-dimethylazetidin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-10-oxa-4,6-diazatricyclo[14.4.0.03,8]icosa-1(16),3(8),4,6,17,19-hexaene-20-carbonitrile.

Molecular Properties

• Compound Name: (15S)-19-amino-7-[(2S,4R)-2,4-dimethylazetidin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-10-oxa-4,6-diazatricyclo[14.4.0.03,8]icosa-1(16),3(8),4,6,17,19-hexaene-20-carbonitrile
• PubChem CID: 176712668
• Molecular Formula: C32H43FN6O2
• Molecular Weight: 562.73 g/mol
• Exact Mass: 562.34
• IUPAC Name: (15S)-19-amino-7-[(2S,4R)-2,4-dimethylazetidin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-10-oxa-4,6-diazatricyclo[14.4.0.03,8]icosa-1(16),3(8),4,6,17,19-hexaene-20-carbonitrile
• SMILES: C[C@@H]1C[C@H](C)N1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c1COCCCC[C@H](C)c1ccc(N)c(C#N)c1C2
• InChI: InChI=1S/C32H43FN6O2/c1-20-7-4-5-12-40-18-27-29(14-25-24(20)8-9-28(35)26(25)16-34)36-31(37-30(27)39-21(2)13-22(39)3)41-19-32-10-6-11-38(32)17-23(33)15-32/h8-9,20-23H,4-7,10-15,17-19,35H2,1-3H3/t20-,21-,22+,23+,32-/m0/s1
• InChIKey: MGXUOYCMVFEEFW-LUZAJTRASA-N
• XLogP: 5.27
• TPSA: 100.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.73
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
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 (15S)-19-amino-7-[(2S,4R)-2,4-dimethylazetidin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-10-oxa-4,6-diazatricyclo[14.4.0.03,8]icosa-1(16),3(8),4,6,17,19-hexaene-20-carbonitrile?

The IUPAC name of (15S)-19-amino-7-[(2S,4R)-2,4-dimethylazetidin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-10-oxa-4,6-diazatricyclo[14.4.0.03,8]icosa-1(16),3(8),4,6,17,19-hexaene-20-carbonitrile (CID 176712668) is (15S)-19-amino-7-[(2S,4R)-2,4-dimethylazetidin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-10-oxa-4,6-diazatricyclo[14.4.0.03,8]icosa-1(16),3(8),4,6,17,19-hexaene-20-carbonitrile.

What is the SMILES notation for (15S)-19-amino-7-[(2S,4R)-2,4-dimethylazetidin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-10-oxa-4,6-diazatricyclo[14.4.0.03,8]icosa-1(16),3(8),4,6,17,19-hexaene-20-carbonitrile?

The canonical SMILES for (15S)-19-amino-7-[(2S,4R)-2,4-dimethylazetidin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-10-oxa-4,6-diazatricyclo[14.4.0.03,8]icosa-1(16),3(8),4,6,17,19-hexaene-20-carbonitrile is C[C@@H]1C[C@H](C)N1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c1COCCCC[C@H](C)c1ccc(N)c(C#N)c1C2.

What is the InChIKey of (15S)-19-amino-7-[(2S,4R)-2,4-dimethylazetidin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-10-oxa-4,6-diazatricyclo[14.4.0.03,8]icosa-1(16),3(8),4,6,17,19-hexaene-20-carbonitrile?

The InChIKey is MGXUOYCMVFEEFW-LUZAJTRASA-N. The full InChI is InChI=1S/C32H43FN6O2/c1-20-7-4-5-12-40-18-27-29(14-25-24(20)8-9-28(35)26(25)16-34)36-31(37-30(27)39-21(2)13-22(39)3)41-19-32-10-6-11-38(32)17-23(33)15-32/h8-9,20-23H,4-7,10-15,17-19,35H2,1-3H3/t20-,21-,22+,23+,32-/m0/s1.

What are the key properties of (15S)-19-amino-7-[(2S,4R)-2,4-dimethylazetidin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-10-oxa-4,6-diazatricyclo[14.4.0.03,8]icosa-1(16),3(8),4,6,17,19-hexaene-20-carbonitrile?

(15S)-19-amino-7-[(2S,4R)-2,4-dimethylazetidin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-10-oxa-4,6-diazatricyclo[14.4.0.03,8]icosa-1(16),3(8),4,6,17,19-hexaene-20-carbonitrile has a molecular weight of 562.73 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (15S)-19-amino-7-[(2S,4R)-2,4-dimethylazetidin-1-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-10-oxa-4,6-diazatricyclo[14.4.0.03,8]icosa-1(16),3(8),4,6,17,19-hexaene-20-carbonitrile is sourced from PubChem (CID 176712668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).