N-(2-fluoroethyl)-3-(6-methoxy-2-pyridinyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(12),2,4,6,8,13,15-heptaen-10-yne-15-carboxamide

C24H18FN3O2 — CID 89231103

IUPACN-(2-fluoroethyl)-3-(6-methoxy-2-pyridinyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(12),2,4,6,8,13,15-heptaen-10-yne-15-carboxamide
SMILESCOc1cccc(/C2=N/c3cc(C(=O)NCCF)ccc3C#Cc3ccccc32)n1
InChIInChI=1S/C24H18FN3O2/c1-30-22-8-4-7-20(27-22)23-19-6-3-2-5-16(19)9-10-17-11-12-18(15-21(17)28-23)24(29)26-14-13-25/h2-8,11-12,15H,13-14H2,1H3,(H,26,29)/b23-19-,28-21-,28-23+
InChIKeyAPUBOVYVKYNQGO-NHYKATTESA-N
MW399.43 g/mol
LogP3.67
Rot. Bonds5

About N-(2-fluoroethyl)-3-(6-methoxy-2-pyridinyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(12),2,4,6,8,13,15-heptaen-10-yne-15-carboxamide

N-(2-fluoroethyl)-3-(6-methoxy-2-pyridinyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(12),2,4,6,8,13,15-heptaen-10-yne-15-carboxamide (PubChem CID 89231103) has the molecular formula C24H18FN3O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is N-(2-fluoroethyl)-3-(6-methoxy-2-pyridinyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(12),2,4,6,8,13,15-heptaen-10-yne-15-carboxamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-3-(6-methoxy-2-pyridinyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(12),2,4,6,8,13,15-heptaen-10-yne-15-carboxamide
PubChem CID89231103
Molecular FormulaC24H18FN3O2
Molecular Weight399.43 g/mol
Exact Mass399.14
IUPAC NameN-(2-fluoroethyl)-3-(6-methoxy-2-pyridinyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(12),2,4,6,8,13,15-heptaen-10-yne-15-carboxamide
SMILESCOc1cccc(/C2=N/c3cc(C(=O)NCCF)ccc3C#Cc3ccccc32)n1
InChIInChI=1S/C24H18FN3O2/c1-30-22-8-4-7-20(27-22)23-19-6-3-2-5-16(19)9-10-17-11-12-18(15-21(17)28-23)24(29)26-14-13-25/h2-8,11-12,15H,13-14H2,1H3,(H,26,29)/b23-19-,28-21-,28-23+
InChIKeyAPUBOVYVKYNQGO-NHYKATTESA-N
XLogP3.67
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-3-(6-methoxy-2-pyridinyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(12),2,4,6,8,13,15-heptaen-10-yne-15-carboxamide?
The IUPAC name of N-(2-fluoroethyl)-3-(6-methoxy-2-pyridinyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(12),2,4,6,8,13,15-heptaen-10-yne-15-carboxamide (CID 89231103) is N-(2-fluoroethyl)-3-(6-methoxy-2-pyridinyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(12),2,4,6,8,13,15-heptaen-10-yne-15-carboxamide.
What is the SMILES notation for N-(2-fluoroethyl)-3-(6-methoxy-2-pyridinyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(12),2,4,6,8,13,15-heptaen-10-yne-15-carboxamide?
The canonical SMILES for N-(2-fluoroethyl)-3-(6-methoxy-2-pyridinyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(12),2,4,6,8,13,15-heptaen-10-yne-15-carboxamide is COc1cccc(/C2=N/c3cc(C(=O)NCCF)ccc3C#Cc3ccccc32)n1.
What is the InChIKey of N-(2-fluoroethyl)-3-(6-methoxy-2-pyridinyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(12),2,4,6,8,13,15-heptaen-10-yne-15-carboxamide?
The InChIKey is APUBOVYVKYNQGO-NHYKATTESA-N. The full InChI is InChI=1S/C24H18FN3O2/c1-30-22-8-4-7-20(27-22)23-19-6-3-2-5-16(19)9-10-17-11-12-18(15-21(17)28-23)24(29)26-14-13-25/h2-8,11-12,15H,13-14H2,1H3,(H,26,29)/b23-19-,28-21-,28-23+.
What are the key properties of N-(2-fluoroethyl)-3-(6-methoxy-2-pyridinyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(12),2,4,6,8,13,15-heptaen-10-yne-15-carboxamide?
N-(2-fluoroethyl)-3-(6-methoxy-2-pyridinyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(12),2,4,6,8,13,15-heptaen-10-yne-15-carboxamide has a molecular weight of 399.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-3-(6-methoxy-2-pyridinyl)-2-azatricyclo[10.4.0.04,9]hexadeca-1(12),2,4,6,8,13,15-heptaen-10-yne-15-carboxamide is sourced from PubChem (CID 89231103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).