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

C30H31FN6O2 — CID 1464751

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

3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 1464751) has the molecular formula C30H31FN6O2 and a molecular weight of 526.62 g/mol. Its IUPAC name is 3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
• PubChem CID: 1464751
• Molecular Formula: C30H31FN6O2
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.25
• IUPAC Name: 3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
• SMILES: CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O
• InChI: InChI=1S/C30H31FN6O2/c1-3-28(29-33-34-35-37(29)16-15-21-7-5-4-6-8-21)36(19-22-9-11-25(31)12-10-22)20-24-17-23-18-26(39-2)13-14-27(23)32-30(24)38/h4-14,17-18,28H,3,15-16,19-20H2,1-2H3,(H,32,38)/t28-/m0/s1
• InChIKey: UYPXNLXMMYNLCS-NDEPHWFRSA-N
• XLogP: 5.06
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one (CID 1464751) is 3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one is CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O.

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

The InChIKey is UYPXNLXMMYNLCS-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31FN6O2/c1-3-28(29-33-34-35-37(29)16-15-21-7-5-4-6-8-21)36(19-22-9-11-25(31)12-10-22)20-24-17-23-18-26(39-2)13-14-27(23)32-30(24)38/h4-14,17-18,28H,3,15-16,19-20H2,1-2H3,(H,32,38)/t28-/m0/s1.

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

3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 526.62 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4-fluorophenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1464751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).