3-[4-[(1S)-1-cyclopropyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one

C30H31F4N5O2 — CID 42641704

About 3-[4-[(1S)-1-cyclopropyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one

3-[4-[(1S)-1-cyclopropyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (PubChem CID 42641704) has the molecular formula C30H31F4N5O2 and a molecular weight of 569.60 g/mol. Its IUPAC name is 3-[4-[(1S)-1-cyclopropyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.

Molecular Properties

• Compound Name: 3-[4-[(1S)-1-cyclopropyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
• PubChem CID: 42641704
• Molecular Formula: C30H31F4N5O2
• Molecular Weight: 569.60 g/mol
• Exact Mass: 569.24
• IUPAC Name: 3-[4-[(1S)-1-cyclopropyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
• SMILES: CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C2CC2)nn1
• InChI: InChI=1S/C30H31F4N5O2/c1-3-4-7-24(25(40)17-41-29-27(33)21(31)14-22(32)28(29)34)39-16-26(37-38-39)30(2,20-9-10-20)36-15-18-8-11-23-19(13-18)6-5-12-35-23/h5-6,8,11-14,16,20,24,36H,3-4,7,9-10,15,17H2,1-2H3/t24?,30-/m0/s1
• InChIKey: AEXBDBARJCAQDQ-FZNWDQQTSA-N
• XLogP: 6.18
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.60
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-cyclopropyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?

The IUPAC name of 3-[4-[(1S)-1-cyclopropyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one (CID 42641704) is 3-[4-[(1S)-1-cyclopropyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one.

What is the SMILES notation for 3-[4-[(1S)-1-cyclopropyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?

The canonical SMILES for 3-[4-[(1S)-1-cyclopropyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C2CC2)nn1.

What is the InChIKey of 3-[4-[(1S)-1-cyclopropyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?

The InChIKey is AEXBDBARJCAQDQ-FZNWDQQTSA-N. The full InChI is InChI=1S/C30H31F4N5O2/c1-3-4-7-24(25(40)17-41-29-27(33)21(31)14-22(32)28(29)34)39-16-26(37-38-39)30(2,20-9-10-20)36-15-18-8-11-23-19(13-18)6-5-12-35-23/h5-6,8,11-14,16,20,24,36H,3-4,7,9-10,15,17H2,1-2H3/t24?,30-/m0/s1.

What are the key properties of 3-[4-[(1S)-1-cyclopropyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one?

3-[4-[(1S)-1-cyclopropyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one has a molecular weight of 569.60 g/mol, XLogP of 6.18, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1S)-1-cyclopropyl-1-(quinolin-6-ylmethylamino)ethyl]triazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one is sourced from PubChem (CID 42641704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).