7-fluoro-2,3-dihydro-1H-indole;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H40FN7O2 — CID 163270249

About 7-fluoro-2,3-dihydro-1H-indole;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

7-fluoro-2,3-dihydro-1H-indole;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163270249) has the molecular formula C31H40FN7O2 and a molecular weight of 561.71 g/mol. Its IUPAC name is 7-fluoro-2,3-dihydro-1H-indole;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 7-fluoro-2,3-dihydro-1H-indole;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163270249
• Molecular Formula: C31H40FN7O2
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.32
• IUPAC Name: 7-fluoro-2,3-dihydro-1H-indole;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCC3)C[C@@H]1CC#N.Fc1cccc2c1NCC2
• InChI: InChI=1S/C23H32N6O2.C8H8FN/c1-3-21(30)29-14-13-28(15-17(29)10-11-24)22-19-8-4-5-9-20(19)25-23(26-22)31-16-18-7-6-12-27(18)2;9-7-3-1-2-6-4-5-10-8(6)7/h3,17-18H,1,4-10,12-16H2,2H3;1-3,10H,4-5H2/t17-,18-;/m0./s1
• InChIKey: FPMDRUHTKSIWJO-APTPAJQOSA-N
• XLogP: 3.74
• TPSA: 97.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2,3-dihydro-1H-indole;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 7-fluoro-2,3-dihydro-1H-indole;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163270249) is 7-fluoro-2,3-dihydro-1H-indole;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 7-fluoro-2,3-dihydro-1H-indole;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 7-fluoro-2,3-dihydro-1H-indole;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCC3)C[C@@H]1CC#N.Fc1cccc2c1NCC2.

What is the InChIKey of 7-fluoro-2,3-dihydro-1H-indole;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is FPMDRUHTKSIWJO-APTPAJQOSA-N. The full InChI is InChI=1S/C23H32N6O2.C8H8FN/c1-3-21(30)29-14-13-28(15-17(29)10-11-24)22-19-8-4-5-9-20(19)25-23(26-22)31-16-18-7-6-12-27(18)2;9-7-3-1-2-6-4-5-10-8(6)7/h3,17-18H,1,4-10,12-16H2,2H3;1-3,10H,4-5H2/t17-,18-;/m0./s1.

What are the key properties of 7-fluoro-2,3-dihydro-1H-indole;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

7-fluoro-2,3-dihydro-1H-indole;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 561.71 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2,3-dihydro-1H-indole;2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163270249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).