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

C29H29FN6O3 — CID 1160995

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

7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 1160995) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is 7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 1160995
• Molecular Formula: C29H29FN6O3
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.23
• IUPAC Name: 7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CC=C(c2ccc(F)cc2)CC1)OCO3
• InChI: InChI=1S/C29H29FN6O3/c30-21-8-6-18(7-9-21)19-10-12-35(13-11-19)27(28-32-33-34-36(28)22-4-2-1-3-5-22)23-14-20-15-25-26(39-17-38-25)16-24(20)31-29(23)37/h6-10,14-16,22,27H,1-5,11-13,17H2,(H,31,37)/t27-/m0/s1
• InChIKey: SLXLRMPLGPZMHV-MHZLTWQESA-N
• XLogP: 4.77
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 1160995) is 7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

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

The canonical SMILES for 7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CC=C(c2ccc(F)cc2)CC1)OCO3.

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

The InChIKey is SLXLRMPLGPZMHV-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29FN6O3/c30-21-8-6-18(7-9-21)19-10-12-35(13-11-19)27(28-32-33-34-36(28)22-4-2-1-3-5-22)23-14-20-15-25-26(39-17-38-25)16-24(20)31-29(23)37/h6-10,14-16,22,27H,1-5,11-13,17H2,(H,31,37)/t27-/m0/s1.

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

7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 528.59 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 1160995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).