(7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(1,2-oxazol-3-ylmethyl)amino]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C30H34FN7O3 — CID 178026012

About (7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(1,2-oxazol-3-ylmethyl)amino]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

(7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(1,2-oxazol-3-ylmethyl)amino]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 178026012) has the molecular formula C30H34FN7O3 and a molecular weight of 559.65 g/mol. Its IUPAC name is (7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(1,2-oxazol-3-ylmethyl)amino]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(1,2-oxazol-3-ylmethyl)amino]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 178026012
• Molecular Formula: C30H34FN7O3
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.27
• IUPAC Name: (7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(1,2-oxazol-3-ylmethyl)amino]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: CN(Cc1ccon1)c1nc(OCC23CCCN2C[C@H](F)C3)nc2c1CO[C@@]1(CCCc3ccc(N)c(C#N)c31)C2
• InChI: InChI=1S/C30H34FN7O3/c1-37(16-21-7-11-41-36-21)27-23-17-40-30(9-2-4-19-5-6-24(33)22(14-32)26(19)30)13-25(23)34-28(35-27)39-18-29-8-3-10-38(29)15-20(31)12-29/h5-7,11,20H,2-4,8-10,12-13,15-18,33H2,1H3/t20-,29?,30+/m1/s1
• InChIKey: HOTDYTVJTBMUBF-ANCXTDGSSA-N
• XLogP: 3.81
• TPSA: 126.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(1,2-oxazol-3-ylmethyl)amino]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The IUPAC name of (7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(1,2-oxazol-3-ylmethyl)amino]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 178026012) is (7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(1,2-oxazol-3-ylmethyl)amino]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(1,2-oxazol-3-ylmethyl)amino]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(1,2-oxazol-3-ylmethyl)amino]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is CN(Cc1ccon1)c1nc(OCC23CCCN2C[C@H](F)C3)nc2c1CO[C@@]1(CCCc3ccc(N)c(C#N)c31)C2.

What is the InChIKey of (7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(1,2-oxazol-3-ylmethyl)amino]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is HOTDYTVJTBMUBF-ANCXTDGSSA-N. The full InChI is InChI=1S/C30H34FN7O3/c1-37(16-21-7-11-41-36-21)27-23-17-40-30(9-2-4-19-5-6-24(33)22(14-32)26(19)30)13-25(23)34-28(35-27)39-18-29-8-3-10-38(29)15-20(31)12-29/h5-7,11,20H,2-4,8-10,12-13,15-18,33H2,1H3/t20-,29?,30+/m1/s1.

What are the key properties of (7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(1,2-oxazol-3-ylmethyl)amino]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

(7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(1,2-oxazol-3-ylmethyl)amino]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 559.65 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(1,2-oxazol-3-ylmethyl)amino]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 178026012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).