3-[(R)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

C30H31FN6O2 — CID 28607420

About 3-[(R)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[(R)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 28607420) has the molecular formula C30H31FN6O2 and a molecular weight of 526.62 g/mol. Its IUPAC name is 3-[(R)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 28607420
• Molecular Formula: C30H31FN6O2
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.25
• IUPAC Name: 3-[(R)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1ccc(F)cc1
• InChI: InChI=1S/C30H31FN6O2/c1-20-15-21(2)27-24(16-20)17-26(30(38)32-27)28(29-33-34-35-37(29)13-14-39-3)36(18-22-7-5-4-6-8-22)19-23-9-11-25(31)12-10-23/h4-12,15-17,28H,13-14,18-19H2,1-3H3,(H,32,38)/t28-/m1/s1
• InChIKey: TYSGZHYWNFEWAN-MUUNZHRXSA-N
• XLogP: 4.71
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 28607420) is 3-[(R)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1ccc(F)cc1.

What is the InChIKey of 3-[(R)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The InChIKey is TYSGZHYWNFEWAN-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H31FN6O2/c1-20-15-21(2)27-24(16-20)17-26(30(38)32-27)28(29-33-34-35-37(29)13-14-39-3)36(18-22-7-5-4-6-8-22)19-23-9-11-25(31)12-10-23/h4-12,15-17,28H,13-14,18-19H2,1-3H3,(H,32,38)/t28-/m1/s1.

What are the key properties of 3-[(R)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[(R)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 526.62 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 28607420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).