8-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

C28H31FN6O4 — CID 98103622

About 8-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

8-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 98103622) has the molecular formula C28H31FN6O4 and a molecular weight of 534.59 g/mol. Its IUPAC name is 8-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

• Compound Name: 8-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
• PubChem CID: 98103622
• Molecular Formula: C28H31FN6O4
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.24
• IUPAC Name: 8-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
• SMILES: CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1
• InChI: InChI=1S/C28H31FN6O4/c1-2-24(27-31-32-33-35(27)15-18-5-7-21(29)8-6-18)34(17-22-4-3-9-37-22)16-20-12-19-13-25-26(39-11-10-38-25)14-23(19)30-28(20)36/h5-8,12-14,22,24H,2-4,9-11,15-17H2,1H3,(H,30,36)/t22-,24-/m0/s1
• InChIKey: ARWGUFSXPXMPHG-UPVQGACJSA-N
• XLogP: 3.61
• TPSA: 107.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

The IUPAC name of 8-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 98103622) is 8-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

What is the SMILES notation for 8-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

The canonical SMILES for 8-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1.

What is the InChIKey of 8-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

The InChIKey is ARWGUFSXPXMPHG-UPVQGACJSA-N. The full InChI is InChI=1S/C28H31FN6O4/c1-2-24(27-31-32-33-35(27)15-18-5-7-21(29)8-6-18)34(17-22-4-3-9-37-22)16-20-12-19-13-25-26(39-11-10-38-25)14-23(19)30-28(20)36/h5-8,12-14,22,24H,2-4,9-11,15-17H2,1H3,(H,30,36)/t22-,24-/m0/s1.

What are the key properties of 8-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

8-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 534.59 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 98103622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).