(8R)-2-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6,7,8a-tetrahydro-4aH-naphthalene-8,7'-5,6-dihydro-4H-1,2-benzoxazole]-1-carbonitrile

C34H43FN8O3 — CID 178044703

About (8R)-2-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6,7,8a-tetrahydro-4aH-naphthalene-8,7'-5,6-dihydro-4H-1,2-benzoxazole]-1-carbonitrile

(8R)-2-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6,7,8a-tetrahydro-4aH-naphthalene-8,7'-5,6-dihydro-4H-1,2-benzoxazole]-1-carbonitrile (PubChem CID 178044703) has the molecular formula C34H43FN8O3 and a molecular weight of 630.77 g/mol. Its IUPAC name is (8R)-2-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6,7,8a-tetrahydro-4aH-naphthalene-8,7'-5,6-dihydro-4H-1,2-benzoxazole]-1-carbonitrile.

Molecular Properties

• Compound Name: (8R)-2-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6,7,8a-tetrahydro-4aH-naphthalene-8,7'-5,6-dihydro-4H-1,2-benzoxazole]-1-carbonitrile
• PubChem CID: 178044703
• Molecular Formula: C34H43FN8O3
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.34
• IUPAC Name: (8R)-2-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6,7,8a-tetrahydro-4aH-naphthalene-8,7'-5,6-dihydro-4H-1,2-benzoxazole]-1-carbonitrile
• SMILES: C[C@H](Oc1cc(N2CCNC3(COC3)C2)nc(-c2noc3c2CCC[C@@]32CCCC3C=CC(N)=C(C#N)C32)n1)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C34H43FN8O3/c1-20(26-13-22(35)16-42(26)2)45-28-14-27(43-12-11-38-33(17-43)18-44-19-33)39-32(40-28)30-23-6-4-10-34(31(23)46-41-30)9-3-5-21-7-8-25(37)24(15-36)29(21)34/h7-8,14,20-22,26,29,38H,3-6,9-13,16-19,37H2,1-2H3/t20-,21?,22+,26-,29?,34+/m0/s1
• InChIKey: DGDNXDURUYCJBI-NZUXQCGJSA-N
• XLogP: 3.42
• TPSA: 138.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (8R)-2-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6,7,8a-tetrahydro-4aH-naphthalene-8,7'-5,6-dihydro-4H-1,2-benzoxazole]-1-carbonitrile?

The IUPAC name of (8R)-2-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6,7,8a-tetrahydro-4aH-naphthalene-8,7'-5,6-dihydro-4H-1,2-benzoxazole]-1-carbonitrile (CID 178044703) is (8R)-2-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6,7,8a-tetrahydro-4aH-naphthalene-8,7'-5,6-dihydro-4H-1,2-benzoxazole]-1-carbonitrile.

What is the SMILES notation for (8R)-2-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6,7,8a-tetrahydro-4aH-naphthalene-8,7'-5,6-dihydro-4H-1,2-benzoxazole]-1-carbonitrile?

The canonical SMILES for (8R)-2-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6,7,8a-tetrahydro-4aH-naphthalene-8,7'-5,6-dihydro-4H-1,2-benzoxazole]-1-carbonitrile is C[C@H](Oc1cc(N2CCNC3(COC3)C2)nc(-c2noc3c2CCC[C@@]32CCCC3C=CC(N)=C(C#N)C32)n1)[C@@H]1C[C@@H](F)CN1C.

What is the InChIKey of (8R)-2-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6,7,8a-tetrahydro-4aH-naphthalene-8,7'-5,6-dihydro-4H-1,2-benzoxazole]-1-carbonitrile?

The InChIKey is DGDNXDURUYCJBI-NZUXQCGJSA-N. The full InChI is InChI=1S/C34H43FN8O3/c1-20(26-13-22(35)16-42(26)2)45-28-14-27(43-12-11-38-33(17-43)18-44-19-33)39-32(40-28)30-23-6-4-10-34(31(23)46-41-30)9-3-5-21-7-8-25(37)24(15-36)29(21)34/h7-8,14,20-22,26,29,38H,3-6,9-13,16-19,37H2,1-2H3/t20-,21?,22+,26-,29?,34+/m0/s1.

What are the key properties of (8R)-2-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6,7,8a-tetrahydro-4aH-naphthalene-8,7'-5,6-dihydro-4H-1,2-benzoxazole]-1-carbonitrile?

(8R)-2-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6,7,8a-tetrahydro-4aH-naphthalene-8,7'-5,6-dihydro-4H-1,2-benzoxazole]-1-carbonitrile has a molecular weight of 630.77 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-2-amino-3'-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6,7,8a-tetrahydro-4aH-naphthalene-8,7'-5,6-dihydro-4H-1,2-benzoxazole]-1-carbonitrile is sourced from PubChem (CID 178044703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).