7-[(R)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C28H29FN6O3 — CID 6551256

About 7-[(R)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(R)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 6551256) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 7-[(R)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[(R)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 6551256
• Molecular Formula: C28H29FN6O3
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.23
• IUPAC Name: 7-[(R)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CC=C(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C28H29FN6O3/c1-4-28(2,3)35-26(31-32-33-35)25(34-11-9-18(10-12-34)17-5-7-20(29)8-6-17)21-13-19-14-23-24(38-16-37-23)15-22(19)30-27(21)36/h5-9,13-15,25H,4,10-12,16H2,1-3H3,(H,30,36)/t25-/m1/s1
• InChIKey: NGUGMMSDFPAJII-RUZDIDTESA-N
• XLogP: 4.41
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(R)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The IUPAC name of 7-[(R)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 6551256) is 7-[(R)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

What is the SMILES notation for 7-[(R)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The canonical SMILES for 7-[(R)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CC=C(c2ccc(F)cc2)CC1.

What is the InChIKey of 7-[(R)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The InChIKey is NGUGMMSDFPAJII-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-4-28(2,3)35-26(31-32-33-35)25(34-11-9-18(10-12-34)17-5-7-20(29)8-6-17)21-13-19-14-23-24(38-16-37-23)15-22(19)30-27(21)36/h5-9,13-15,25H,4,10-12,16H2,1-3H3,(H,30,36)/t25-/m1/s1.

What are the key properties of 7-[(R)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

7-[(R)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 516.58 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(R)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 6551256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).