3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one

C27H31FN6O3 — CID 3199446

About 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one

3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 3199446) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
• PubChem CID: 3199446
• Molecular Formula: C27H31FN6O3
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.24
• IUPAC Name: 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
• SMILES: CCC(c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)CC1CCCO1
• InChI: InChI=1S/C27H31FN6O3/c1-3-25(26-30-31-32-34(26)15-18-6-8-21(28)9-7-18)33(17-23-5-4-12-37-23)16-20-13-19-14-22(36-2)10-11-24(19)29-27(20)35/h6-11,13-14,23,25H,3-5,12,15-17H2,1-2H3,(H,29,35)
• InChIKey: BFNYWBXDDLRQNE-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one (CID 3199446) is 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one is CCC(c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)CC1CCCO1.

What is the InChIKey of 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?

The InChIKey is BFNYWBXDDLRQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-3-25(26-30-31-32-34(26)15-18-6-8-21(28)9-7-18)33(17-23-5-4-12-37-23)16-20-13-19-14-22(36-2)10-11-24(19)29-27(20)35/h6-11,13-14,23,25H,3-5,12,15-17H2,1-2H3,(H,29,35).

What are the key properties of 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?

3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 506.58 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3199446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).