N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide

C25H19ClFN5O2 — CID 139329998

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(Cc2cc(F)c3ncc(Cl)cc3c2)oc1C(=O)NCc1ccc2c(N)nccc2c1
InChIInChI=1S/C25H19ClFN5O2/c1-13-23(25(33)31-11-14-2-3-19-16(6-14)4-5-29-24(19)28)34-21(32-13)9-15-7-17-10-18(26)12-30-22(17)20(27)8-15/h2-8,10,12H,9,11H2,1H3,(H2,28,29)(H,31,33)
InChIKeyNPJWPCHEBKAEEJ-UHFFFAOYSA-N
MW475.91 g/mol
LogP4.97
Rot. Bonds5

About N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide (PubChem CID 139329998) has the molecular formula C25H19ClFN5O2 and a molecular weight of 475.91 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
PubChem CID139329998
Molecular FormulaC25H19ClFN5O2
Molecular Weight475.91 g/mol
Exact Mass475.12
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(Cc2cc(F)c3ncc(Cl)cc3c2)oc1C(=O)NCc1ccc2c(N)nccc2c1
InChIInChI=1S/C25H19ClFN5O2/c1-13-23(25(33)31-11-14-2-3-19-16(6-14)4-5-29-24(19)28)34-21(32-13)9-15-7-17-10-18(26)12-30-22(17)20(27)8-15/h2-8,10,12H,9,11H2,1H3,(H2,28,29)(H,31,33)
InChIKeyNPJWPCHEBKAEEJ-UHFFFAOYSA-N
XLogP4.97
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide (CID 139329998) is N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide is Cc1nc(Cc2cc(F)c3ncc(Cl)cc3c2)oc1C(=O)NCc1ccc2c(N)nccc2c1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is NPJWPCHEBKAEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O2/c1-13-23(25(33)31-11-14-2-3-19-16(6-14)4-5-29-24(19)28)34-21(32-13)9-15-7-17-10-18(26)12-30-22(17)20(27)8-15/h2-8,10,12H,9,11H2,1H3,(H2,28,29)(H,31,33).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 475.91 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 139329998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).