2-[(2S)-4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxo-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C33H37N7O4 — CID 175546752

About 2-[(2S)-4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxo-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxo-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 175546752) has the molecular formula C33H37N7O4 and a molecular weight of 595.70 g/mol. Its IUPAC name is 2-[(2S)-4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxo-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxo-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 175546752
• Molecular Formula: C33H37N7O4
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.29
• IUPAC Name: 2-[(2S)-4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxo-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2OCCN(c2cccc4cccc(C)c24)C3=O)C[C@@H]1CC#N
• InChI: InChI=1S/C33H37N7O4/c1-4-27(41)39-17-16-38(20-24(39)13-14-34)31-30-29(35-33(36-31)44-21-25-11-7-15-37(25)3)32(42)40(18-19-43-30)26-12-6-10-23-9-5-8-22(2)28(23)26/h4-6,8-10,12,24-25H,1,7,11,13,15-21H2,2-3H3/t24-,25-/m0/s1
• InChIKey: FALSGEPNHQJWNL-DQEYMECFSA-N
• XLogP: 3.57
• TPSA: 115.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
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-[(2S)-4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxo-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxo-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 175546752) is 2-[(2S)-4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxo-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxo-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxo-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2OCCN(c2cccc4cccc(C)c24)C3=O)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxo-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is FALSGEPNHQJWNL-DQEYMECFSA-N. The full InChI is InChI=1S/C33H37N7O4/c1-4-27(41)39-17-16-38(20-24(39)13-14-34)31-30-29(35-33(36-31)44-21-25-11-7-15-37(25)3)32(42)40(18-19-43-30)26-12-6-10-23-9-5-8-22(2)28(23)26/h4-6,8-10,12,24-25H,1,7,11,13,15-21H2,2-3H3/t24-,25-/m0/s1.

What are the key properties of 2-[(2S)-4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxo-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxo-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 595.70 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[8-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-9-oxo-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 175546752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).