3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one

C25H28FN7O2 — CID 1159701

About 3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one

3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 1159701) has the molecular formula C25H28FN7O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is 3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
• PubChem CID: 1159701
• Molecular Formula: C25H28FN7O2
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.23
• IUPAC Name: 3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
• SMILES: CCN1CCN([C@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C25H28FN7O2/c1-3-31-10-12-32(13-11-31)23(21-15-18-14-20(35-2)8-9-22(18)27-25(21)34)24-28-29-30-33(24)16-17-4-6-19(26)7-5-17/h4-9,14-15,23H,3,10-13,16H2,1-2H3,(H,27,34)/t23-/m1/s1
• InChIKey: LMFIHFHFMRULCF-HSZRJFAPSA-N
• XLogP: 2.44
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one (CID 1159701) is 3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one is CCN1CCN([C@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1.

What is the InChIKey of 3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?

The InChIKey is LMFIHFHFMRULCF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28FN7O2/c1-3-31-10-12-32(13-11-31)23(21-15-18-14-20(35-2)8-9-22(18)27-25(21)34)24-28-29-30-33(24)16-17-4-6-19(26)7-5-17/h4-9,14-15,23H,3,10-13,16H2,1-2H3,(H,27,34)/t23-/m1/s1.

What are the key properties of 3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one?

3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 477.54 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1159701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).