2-(5-isoquinolin-1-yl-4-phthalazin-1-yl-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl)-1,3-oxazole

C45H25N9O — CID 141006442

IUPAC2-(5-isoquinolin-1-yl-4-phthalazin-1-yl-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl)-1,3-oxazole
SMILESc1ccc2nc(-c3c(-c4ncco4)cc4nc(-c5cnc6ccccc6n5)nc(-c5nncc6ccccc56)c4c3-c3nccc4ccccc34)ccc2c1
InChIInChI=1S/C45H25N9O/c1-4-12-29-26(9-1)19-20-46-41(29)40-38(35-18-17-27-10-3-6-14-32(27)50-35)31(45-47-21-22-55-45)23-36-39(40)43(42-30-13-5-2-11-28(30)24-49-54-42)53-44(52-36)37-25-48-33-15-7-8-16-34(33)51-37/h1-25H
InChIKeyZXUAYFOUFDZKND-UHFFFAOYSA-N
MW707.76 g/mol
LogP9.94
Rot. Bonds5

About 2-(5-isoquinolin-1-yl-4-phthalazin-1-yl-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl)-1,3-oxazole

2-(5-isoquinolin-1-yl-4-phthalazin-1-yl-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl)-1,3-oxazole (PubChem CID 141006442) has the molecular formula C45H25N9O and a molecular weight of 707.76 g/mol. Its IUPAC name is 2-(5-isoquinolin-1-yl-4-phthalazin-1-yl-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-(5-isoquinolin-1-yl-4-phthalazin-1-yl-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl)-1,3-oxazole
PubChem CID141006442
Molecular FormulaC45H25N9O
Molecular Weight707.76 g/mol
Exact Mass707.22
IUPAC Name2-(5-isoquinolin-1-yl-4-phthalazin-1-yl-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl)-1,3-oxazole
SMILESc1ccc2nc(-c3c(-c4ncco4)cc4nc(-c5cnc6ccccc6n5)nc(-c5nncc6ccccc56)c4c3-c3nccc4ccccc34)ccc2c1
InChIInChI=1S/C45H25N9O/c1-4-12-29-26(9-1)19-20-46-41(29)40-38(35-18-17-27-10-3-6-14-32(27)50-35)31(45-47-21-22-55-45)23-36-39(40)43(42-30-13-5-2-11-28(30)24-49-54-42)53-44(52-36)37-25-48-33-15-7-8-16-34(33)51-37/h1-25H
InChIKeyZXUAYFOUFDZKND-UHFFFAOYSA-N
XLogP9.94
TPSA129.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.76
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2,2-difluoro-1-phenylpropan-1-one;N,N-diphenyl-9H-xanthen-3-amine;2-ethynylbenzonitrile;methane;1,10-phenanthroline;2-phenyl-1,3-oxazole;2-phenyl-4-[3-(2-phenylpyrimidin-4-yl)phenyl]pyrimidine;3-phenylpyrido[2,3-d]pyridazine
CID 161980931
2,5-Bis(2,7,9-triphenylpyrido[3,2-h]quinazolin-4-yl)-1,3,4-oxadiazole
CID 58049713
2-[4-[6-(1,10-Phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 58480059
6-[1,6-dimethyl-3-[4-(1,3-oxazol-2-yl)anilino]indazol-7-yl]-N-methylquinazolin-2-amine
CID 68151316
2-[2-isoquinolin-1-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-4-quinolin-2-yl-1-(1,3-thiazol-2-yl)-5-(triazin-4-yl)-2H-quinazolin-8-yl]-1,3-oxazole
CID 140994191
2-(1,8-Naphthyridin-2-yl)-4-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,3-benzoxazole
CID 141086918
2-[6-phenazin-1-yl-4-(10H-phenothiazin-1-yl)-2-phthalazin-1-ylpteridin-7-yl]-1,3-oxazole
CID 141215696
2-[4-pyrazin-2-yl-1,7-dipyridin-2-yl-5-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-2-quinolin-2-yl-2H-quinazolin-8-yl]-1,3-oxazole
CID 141361411
4-[8-(1,3-Oxazol-2-yl)-3-pyrazin-2-yl-4-pyridazin-3-yl-2-pyrimidin-2-yl-6-(thiadiazol-4-yl)-5-(triazin-4-yl)quinolin-7-yl]oxadiazole
CID 141374336
6-[2-[5-(1,3-Benzoxazol-2-yl)-2-pyridinyl]-4-phenylbenzo[h]quinazolin-8-yl]-2-[2-(4-phenylbenzo[h]quinazolin-2-yl)pyrimidin-4-yl]-[1,3]oxazolo[5,4-b]pyridine
CID 145677724
6-[2-[6-(1,3-Benzoxazol-2-yl)-3-pyridinyl]benzo[h]quinazolin-9-yl]-2-[4-(4-phenylbenzo[h]quinazolin-2-yl)-2-pyridinyl]-[1,3]oxazolo[5,4-b]pyridine
CID 145677749
4-Naphthalen-2-yl-6-[3-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 146850618

Frequently Asked Questions

What is the IUPAC name of 2-(5-isoquinolin-1-yl-4-phthalazin-1-yl-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl)-1,3-oxazole?
The IUPAC name of 2-(5-isoquinolin-1-yl-4-phthalazin-1-yl-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl)-1,3-oxazole (CID 141006442) is 2-(5-isoquinolin-1-yl-4-phthalazin-1-yl-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl)-1,3-oxazole.
What is the SMILES notation for 2-(5-isoquinolin-1-yl-4-phthalazin-1-yl-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl)-1,3-oxazole?
The canonical SMILES for 2-(5-isoquinolin-1-yl-4-phthalazin-1-yl-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl)-1,3-oxazole is c1ccc2nc(-c3c(-c4ncco4)cc4nc(-c5cnc6ccccc6n5)nc(-c5nncc6ccccc56)c4c3-c3nccc4ccccc34)ccc2c1.
What is the InChIKey of 2-(5-isoquinolin-1-yl-4-phthalazin-1-yl-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl)-1,3-oxazole?
The InChIKey is ZXUAYFOUFDZKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N9O/c1-4-12-29-26(9-1)19-20-46-41(29)40-38(35-18-17-27-10-3-6-14-32(27)50-35)31(45-47-21-22-55-45)23-36-39(40)43(42-30-13-5-2-11-28(30)24-49-54-42)53-44(52-36)37-25-48-33-15-7-8-16-34(33)51-37/h1-25H.
What are the key properties of 2-(5-isoquinolin-1-yl-4-phthalazin-1-yl-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl)-1,3-oxazole?
2-(5-isoquinolin-1-yl-4-phthalazin-1-yl-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl)-1,3-oxazole has a molecular weight of 707.76 g/mol, XLogP of 9.94, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-isoquinolin-1-yl-4-phthalazin-1-yl-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl)-1,3-oxazole is sourced from PubChem (CID 141006442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).