3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one

C28H31FN6O2 — CID 124899179

About 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one

3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 124899179) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
• PubChem CID: 124899179
• Molecular Formula: C28H31FN6O2
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.25
• IUPAC Name: 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3c4ccc(F)cc4CC[C@H]3C)cc2c1
• InChI: InChI=1S/C28H31FN6O2/c1-17-8-9-18-14-20(29)10-13-25(18)34(17)26(27-31-32-33-35(27)21-6-4-3-5-7-21)23-16-19-15-22(37-2)11-12-24(19)30-28(23)36/h10-17,21,26H,3-9H2,1-2H3,(H,30,36)/t17-,26-/m1/s1
• InChIKey: UJSVDVTXUHYKKG-WGDIFIGCSA-N
• XLogP: 5.10
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one (CID 124899179) is 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3c4ccc(F)cc4CC[C@H]3C)cc2c1.

What is the InChIKey of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one?

The InChIKey is UJSVDVTXUHYKKG-WGDIFIGCSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-17-8-9-18-14-20(29)10-13-25(18)34(17)26(27-31-32-33-35(27)21-6-4-3-5-7-21)23-16-19-15-22(37-2)11-12-24(19)30-28(23)36/h10-17,21,26H,3-9H2,1-2H3,(H,30,36)/t17-,26-/m1/s1.

What are the key properties of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one?

3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 502.59 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 124899179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).