1-[4-(7-aminoisoquinolin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;[4-(7-aminoisoquinolin-1-yl)oxyphenyl]urea

C39H30ClF3N8O4 — CID 66642653

IUPAC1-[4-(7-aminoisoquinolin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;[4-(7-aminoisoquinolin-1-yl)oxyphenyl]urea
SMILESNC(=O)Nc1ccc(Oc2nccc3ccc(N)cc23)cc1.Nc1ccc2ccnc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2c1
InChIInChI=1S/C23H16ClF3N4O2.C16H14N4O2/c24-20-8-5-16(12-19(20)23(25,26)27)31-22(32)30-15-3-6-17(7-4-15)33-21-18-11-14(28)2-1-13(18)9-10-29-21;17-11-2-1-10-7-8-19-15(14(10)9-11)22-13-5-3-12(4-6-13)20-16(18)21/h1-12H,28H2,(H2,30,31,32);1-9H,17H2,(H3,18,20,21)
InChIKeyOMPOPUWLTHQAHG-UHFFFAOYSA-N
MW767.17 g/mol
LogP10.03
Rot. Bonds7

About 1-[4-(7-aminoisoquinolin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;[4-(7-aminoisoquinolin-1-yl)oxyphenyl]urea

1-[4-(7-aminoisoquinolin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;[4-(7-aminoisoquinolin-1-yl)oxyphenyl]urea (PubChem CID 66642653) has the molecular formula C39H30ClF3N8O4 and a molecular weight of 767.17 g/mol. Its IUPAC name is 1-[4-(7-aminoisoquinolin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;[4-(7-aminoisoquinolin-1-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-(7-aminoisoquinolin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;[4-(7-aminoisoquinolin-1-yl)oxyphenyl]urea
PubChem CID66642653
Molecular FormulaC39H30ClF3N8O4
Molecular Weight767.17 g/mol
Exact Mass766.20
IUPAC Name1-[4-(7-aminoisoquinolin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;[4-(7-aminoisoquinolin-1-yl)oxyphenyl]urea
SMILESNC(=O)Nc1ccc(Oc2nccc3ccc(N)cc23)cc1.Nc1ccc2ccnc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2c1
InChIInChI=1S/C23H16ClF3N4O2.C16H14N4O2/c24-20-8-5-16(12-19(20)23(25,26)27)31-22(32)30-15-3-6-17(7-4-15)33-21-18-11-14(28)2-1-13(18)9-10-29-21;17-11-2-1-10-7-8-19-15(14(10)9-11)22-13-5-3-12(4-6-13)20-16(18)21/h1-12H,28H2,(H2,30,31,32);1-9H,17H2,(H3,18,20,21)
InChIKeyOMPOPUWLTHQAHG-UHFFFAOYSA-N
XLogP10.03
TPSA192.53 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.17
LogP ≤ 510.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-aminoisoquinolin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;[4-(7-aminoisoquinolin-1-yl)oxyphenyl]urea?
The IUPAC name of 1-[4-(7-aminoisoquinolin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;[4-(7-aminoisoquinolin-1-yl)oxyphenyl]urea (CID 66642653) is 1-[4-(7-aminoisoquinolin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;[4-(7-aminoisoquinolin-1-yl)oxyphenyl]urea.
What is the SMILES notation for 1-[4-(7-aminoisoquinolin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;[4-(7-aminoisoquinolin-1-yl)oxyphenyl]urea?
The canonical SMILES for 1-[4-(7-aminoisoquinolin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;[4-(7-aminoisoquinolin-1-yl)oxyphenyl]urea is NC(=O)Nc1ccc(Oc2nccc3ccc(N)cc23)cc1.Nc1ccc2ccnc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2c1.
What is the InChIKey of 1-[4-(7-aminoisoquinolin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;[4-(7-aminoisoquinolin-1-yl)oxyphenyl]urea?
The InChIKey is OMPOPUWLTHQAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O2.C16H14N4O2/c24-20-8-5-16(12-19(20)23(25,26)27)31-22(32)30-15-3-6-17(7-4-15)33-21-18-11-14(28)2-1-13(18)9-10-29-21;17-11-2-1-10-7-8-19-15(14(10)9-11)22-13-5-3-12(4-6-13)20-16(18)21/h1-12H,28H2,(H2,30,31,32);1-9H,17H2,(H3,18,20,21).
What are the key properties of 1-[4-(7-aminoisoquinolin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;[4-(7-aminoisoquinolin-1-yl)oxyphenyl]urea?
1-[4-(7-aminoisoquinolin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;[4-(7-aminoisoquinolin-1-yl)oxyphenyl]urea has a molecular weight of 767.17 g/mol, XLogP of 10.03, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-aminoisoquinolin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;[4-(7-aminoisoquinolin-1-yl)oxyphenyl]urea is sourced from PubChem (CID 66642653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).