3-[(S)-(1-tert-butyltetrazol-5-yl)-[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-1H-quinolin-2-one

C33H37FN6O3 — CID 98100807

About 3-[(S)-(1-tert-butyltetrazol-5-yl)-[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-1H-quinolin-2-one

3-[(S)-(1-tert-butyltetrazol-5-yl)-[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 98100807) has the molecular formula C33H37FN6O3 and a molecular weight of 584.70 g/mol. Its IUPAC name is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 98100807
• Molecular Formula: C33H37FN6O3
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.29
• IUPAC Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
• SMILES: COc1ccc(CCN(Cc2ccccc2F)[C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)cc1OC
• InChI: InChI=1S/C33H37FN6O3/c1-21-10-9-12-23-19-25(32(41)35-29(21)23)30(31-36-37-38-40(31)33(2,3)4)39(20-24-11-7-8-13-26(24)34)17-16-22-14-15-27(42-5)28(18-22)43-6/h7-15,18-19,30H,16-17,20H2,1-6H3,(H,35,41)/t30-/m0/s1
• InChIKey: POIDGBPQPSCSDV-PMERELPUSA-N
• XLogP: 5.57
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-1H-quinolin-2-one (CID 98100807) is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-1H-quinolin-2-one is COc1ccc(CCN(Cc2ccccc2F)[C@@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)cc1OC.

What is the InChIKey of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-1H-quinolin-2-one?

The InChIKey is POIDGBPQPSCSDV-PMERELPUSA-N. The full InChI is InChI=1S/C33H37FN6O3/c1-21-10-9-12-23-19-25(32(41)35-29(21)23)30(31-36-37-38-40(31)33(2,3)4)39(20-24-11-7-8-13-26(24)34)17-16-22-14-15-27(42-5)28(18-22)43-6/h7-15,18-19,30H,16-17,20H2,1-6H3,(H,35,41)/t30-/m0/s1.

What are the key properties of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-1H-quinolin-2-one?

3-[(S)-(1-tert-butyltetrazol-5-yl)-[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 584.70 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 98100807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).