2-[4-[(7R)-8'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H41FN6O4 — CID 155336134

About 2-[4-[(7R)-8'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[(7R)-8'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155336134) has the molecular formula C31H41FN6O4 and a molecular weight of 580.71 g/mol. Its IUPAC name is 2-[4-[(7R)-8'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7R)-8'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155336134
• Molecular Formula: C31H41FN6O4
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.32
• IUPAC Name: 2-[4-[(7R)-8'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@]4(CCc5cccc(F)c5O4)CCC32)CC1CC#N
• InChI: InChI=1S/C31H41FN6O4/c1-3-25(39)38-17-16-37(18-21(38)11-14-33)29-23-10-13-31(12-9-20-6-4-8-24(32)27(20)42-31)28(40)26(23)34-30(35-29)41-19-22-7-5-15-36(22)2/h3-4,6,8,21-23,26,29-30,34-35H,1,5,7,9-13,15-19H2,2H3/t21?,22?,23?,26?,29?,30?,31-/m0/s1
• InChIKey: SMTDWEFCYTYGNZ-GPHGJPMOSA-N
• XLogP: 1.76
• TPSA: 110.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7R)-8'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(7R)-8'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155336134) is 2-[4-[(7R)-8'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[(7R)-8'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[(7R)-8'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@]4(CCc5cccc(F)c5O4)CCC32)CC1CC#N.

What is the InChIKey of 2-[4-[(7R)-8'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is SMTDWEFCYTYGNZ-GPHGJPMOSA-N. The full InChI is InChI=1S/C31H41FN6O4/c1-3-25(39)38-17-16-37(18-21(38)11-14-33)29-23-10-13-31(12-9-20-6-4-8-24(32)27(20)42-31)28(40)26(23)34-30(35-29)41-19-22-7-5-15-36(22)2/h3-4,6,8,21-23,26,29-30,34-35H,1,5,7,9-13,15-19H2,2H3/t21?,22?,23?,26?,29?,30?,31-/m0/s1.

What are the key properties of 2-[4-[(7R)-8'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[(7R)-8'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 580.71 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7R)-8'-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-3,4-dihydrochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).