N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-6-methoxy-N-methylquinoline-2-carboxamide

C17H18FN5O2 — CID 166323844

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-6-methoxy-N-methylquinoline-2-carboxamide
SMILESCCn1cnnc1CN(C)C(=O)c1ccc2cc(OC)c(F)cc2n1
InChIInChI=1S/C17H18FN5O2/c1-4-23-10-19-21-16(23)9-22(2)17(24)13-6-5-11-7-15(25-3)12(18)8-14(11)20-13/h5-8,10H,4,9H2,1-3H3
InChIKeyHSWVLAGGGWVUPE-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.27
Rot. Bonds5

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-6-methoxy-N-methylquinoline-2-carboxamide

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-6-methoxy-N-methylquinoline-2-carboxamide (PubChem CID 166323844) has the molecular formula C17H18FN5O2 and a molecular weight of 343.36 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-6-methoxy-N-methylquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-6-methoxy-N-methylquinoline-2-carboxamide
PubChem CID166323844
Molecular FormulaC17H18FN5O2
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-6-methoxy-N-methylquinoline-2-carboxamide
SMILESCCn1cnnc1CN(C)C(=O)c1ccc2cc(OC)c(F)cc2n1
InChIInChI=1S/C17H18FN5O2/c1-4-23-10-19-21-16(23)9-22(2)17(24)13-6-5-11-7-15(25-3)12(18)8-14(11)20-13/h5-8,10H,4,9H2,1-3H3
InChIKeyHSWVLAGGGWVUPE-UHFFFAOYSA-N
XLogP2.27
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-6-methoxy-N-methylquinoline-2-carboxamide?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-6-methoxy-N-methylquinoline-2-carboxamide (CID 166323844) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-6-methoxy-N-methylquinoline-2-carboxamide.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-6-methoxy-N-methylquinoline-2-carboxamide?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-6-methoxy-N-methylquinoline-2-carboxamide is CCn1cnnc1CN(C)C(=O)c1ccc2cc(OC)c(F)cc2n1.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-6-methoxy-N-methylquinoline-2-carboxamide?
The InChIKey is HSWVLAGGGWVUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2/c1-4-23-10-19-21-16(23)9-22(2)17(24)13-6-5-11-7-15(25-3)12(18)8-14(11)20-13/h5-8,10H,4,9H2,1-3H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-6-methoxy-N-methylquinoline-2-carboxamide?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-6-methoxy-N-methylquinoline-2-carboxamide has a molecular weight of 343.36 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-6-methoxy-N-methylquinoline-2-carboxamide is sourced from PubChem (CID 166323844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).