3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one

C27H27FN6O3 — CID 1464844

About 3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one

3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 1464844) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is 3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 1464844
• Molecular Formula: C27H27FN6O3
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.21
• IUPAC Name: 3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O
• InChI: InChI=1S/C27H27FN6O3/c1-3-25(26-30-31-32-34(26)17-23-5-4-12-37-23)33(15-18-6-9-21(28)10-7-18)16-20-13-19-8-11-22(36-2)14-24(19)29-27(20)35/h4-14,25H,3,15-17H2,1-2H3,(H,29,35)/t25-/m0/s1
• InChIKey: UGTYCYFZZKKSKI-VWLOTQADSA-N
• XLogP: 4.46
• TPSA: 102.07 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	502.55
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one (CID 1464844) is 3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one is CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O.

What is the InChIKey of 3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?

The InChIKey is UGTYCYFZZKKSKI-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-3-25(26-30-31-32-34(26)17-23-5-4-12-37-23)33(15-18-6-9-21(28)10-7-18)16-20-13-19-8-11-22(36-2)14-24(19)29-27(20)35/h4-14,25H,3,15-17H2,1-2H3,(H,29,35)/t25-/m0/s1.

What are the key properties of 3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?

3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 502.55 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1464844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).