N-[4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinolin-6-yl]-2,3,4,5,6-pentafluorobenzamide

C33H28F5N3O2 — CID 154707639

IUPACN-[4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinolin-6-yl]-2,3,4,5,6-pentafluorobenzamide
SMILESC=CC1CN2CCC1CC2[C@H](OCc1ccccc1)c1ccnc2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc12
InChIInChI=1S/C33H28F5N3O2/c1-2-19-16-41-13-11-20(19)14-25(41)32(43-17-18-6-4-3-5-7-18)22-10-12-39-24-9-8-21(15-23(22)24)40-33(42)26-27(34)29(36)31(38)30(37)28(26)35/h2-10,12,15,19-20,25,32H,1,11,13-14,16-17H2,(H,40,42)/t19?,20?,25?,32-/m1/s1
InChIKeyPJSFRQJVQQSQQG-PHLRNYLUSA-N
MW593.60 g/mol
LogP7.34
Rot. Bonds8

About N-[4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinolin-6-yl]-2,3,4,5,6-pentafluorobenzamide

N-[4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinolin-6-yl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 154707639) has the molecular formula C33H28F5N3O2 and a molecular weight of 593.60 g/mol. Its IUPAC name is N-[4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinolin-6-yl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-[4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinolin-6-yl]-2,3,4,5,6-pentafluorobenzamide
PubChem CID154707639
Molecular FormulaC33H28F5N3O2
Molecular Weight593.60 g/mol
Exact Mass593.21
IUPAC NameN-[4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinolin-6-yl]-2,3,4,5,6-pentafluorobenzamide
SMILESC=CC1CN2CCC1CC2[C@H](OCc1ccccc1)c1ccnc2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc12
InChIInChI=1S/C33H28F5N3O2/c1-2-19-16-41-13-11-20(19)14-25(41)32(43-17-18-6-4-3-5-7-18)22-10-12-39-24-9-8-21(15-23(22)24)40-33(42)26-27(34)29(36)31(38)30(37)28(26)35/h2-10,12,15,19-20,25,32H,1,11,13-14,16-17H2,(H,40,42)/t19?,20?,25?,32-/m1/s1
InChIKeyPJSFRQJVQQSQQG-PHLRNYLUSA-N
XLogP7.34
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.60
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinolin-6-yl]-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-[4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinolin-6-yl]-2,3,4,5,6-pentafluorobenzamide (CID 154707639) is N-[4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinolin-6-yl]-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-[4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinolin-6-yl]-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-[4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinolin-6-yl]-2,3,4,5,6-pentafluorobenzamide is C=CC1CN2CCC1CC2[C@H](OCc1ccccc1)c1ccnc2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc12.
What is the InChIKey of N-[4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinolin-6-yl]-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is PJSFRQJVQQSQQG-PHLRNYLUSA-N. The full InChI is InChI=1S/C33H28F5N3O2/c1-2-19-16-41-13-11-20(19)14-25(41)32(43-17-18-6-4-3-5-7-18)22-10-12-39-24-9-8-21(15-23(22)24)40-33(42)26-27(34)29(36)31(38)30(37)28(26)35/h2-10,12,15,19-20,25,32H,1,11,13-14,16-17H2,(H,40,42)/t19?,20?,25?,32-/m1/s1.
What are the key properties of N-[4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinolin-6-yl]-2,3,4,5,6-pentafluorobenzamide?
N-[4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinolin-6-yl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 593.60 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinolin-6-yl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 154707639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).