2-(1,8-naphthyridin-2-yl)-4-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,3-benzoxazole

C39H21N9O — CID 141086918

IUPAC2-(1,8-naphthyridin-2-yl)-4-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,3-benzoxazole
SMILESc1ccc2nc(-c3cc4oc(-c5ccc6cccnc6n5)nc4c(-c4nncc5ccccc45)c3-c3cnc4ccccc4n3)ncc2c1
InChIInChI=1S/C39H21N9O/c1-3-11-25-23(8-1)20-43-48-35(25)34-33(31-21-41-28-13-5-6-14-29(28)44-31)26(38-42-19-24-9-2-4-12-27(24)45-38)18-32-36(34)47-39(49-32)30-16-15-22-10-7-17-40-37(22)46-30/h1-21H
InChIKeyMHNIITJUUBTBOV-UHFFFAOYSA-N
MW631.66 g/mol
LogP8.27
Rot. Bonds4

About 2-(1,8-naphthyridin-2-yl)-4-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,3-benzoxazole

2-(1,8-naphthyridin-2-yl)-4-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,3-benzoxazole (PubChem CID 141086918) has the molecular formula C39H21N9O and a molecular weight of 631.66 g/mol. Its IUPAC name is 2-(1,8-naphthyridin-2-yl)-4-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1,8-naphthyridin-2-yl)-4-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,3-benzoxazole
PubChem CID141086918
Molecular FormulaC39H21N9O
Molecular Weight631.66 g/mol
Exact Mass631.19
IUPAC Name2-(1,8-naphthyridin-2-yl)-4-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,3-benzoxazole
SMILESc1ccc2nc(-c3cc4oc(-c5ccc6cccnc6n5)nc4c(-c4nncc5ccccc45)c3-c3cnc4ccccc4n3)ncc2c1
InChIInChI=1S/C39H21N9O/c1-3-11-25-23(8-1)20-43-48-35(25)34-33(31-21-41-28-13-5-6-14-29(28)44-31)26(38-42-19-24-9-2-4-12-27(24)45-38)18-32-36(34)47-39(49-32)30-16-15-22-10-7-17-40-37(22)46-30/h1-21H
InChIKeyMHNIITJUUBTBOV-UHFFFAOYSA-N
XLogP8.27
TPSA129.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.66
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[[4-Amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
CID 58009105
5-[4-Amino-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 58515019
5-(4-(1-Phenyl-1H-benzo[d]imidazol-2-yl)phenyl)-2-(quinolin-6-yl)benzo[d]oxazole
CID 90257208
6-[7-(difluoromethyl)-1-[6-(methylcarbamoylamino)-2-pyridinyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]-2-[6-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)quinolin-5-yl]-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-N-methyl-1,3-benzoxazole-4-carboxamide
CID 132181505
4-[4-[3,5-Bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-2,5,6-trimethylpyrimidine;2,4,5-trimethyl-6-[3-(5-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]pyrimidine;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzoxazole
CID 157544793
2-[4-[3,5-Bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-4,5,6-triphenylpyrimidine;2-[4-[2-(4-isocyanophenyl)naphthalen-1-yl]phenyl]-4,5,6-triphenylpyrimidine;2-[3-(5-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-4,5,6-triphenylpyrimidine;2-[4-[4-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)phenyl]phenyl]-1,3-benzoxazole
CID 160278759
5-Fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine;6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole
CID 160740522
3-(2-Phenyl-1,8-naphthyridin-3-yl)-[1,3,4]oxadiazino[6,5-b]indole
CID 10738230
5-[4-Amino-1-[[1-(1-ethylpiperidin-4-yl)oxy-8-methylisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 49820531
5-[4-Amino-1-[(8-methyl-1-morpholin-4-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 49820694
8-[2,3-Dimethyl-1-(1,3,5-triazin-2-yl)dibenzofuran-4-yl]-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 58059097
(6-Bromo-pyrazolo[1,5-a]pyrimidin-2-yl)-(2,6-dimethyl-8,9-dihydro-6H-3-oxa-1,7-diaza-cyclopenta[a]naphthalen-7-yl)-methanone
CID 58416334

Frequently Asked Questions

What is the IUPAC name of 2-(1,8-naphthyridin-2-yl)-4-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,3-benzoxazole?
The IUPAC name of 2-(1,8-naphthyridin-2-yl)-4-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,3-benzoxazole (CID 141086918) is 2-(1,8-naphthyridin-2-yl)-4-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,3-benzoxazole.
What is the SMILES notation for 2-(1,8-naphthyridin-2-yl)-4-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,3-benzoxazole?
The canonical SMILES for 2-(1,8-naphthyridin-2-yl)-4-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,3-benzoxazole is c1ccc2nc(-c3cc4oc(-c5ccc6cccnc6n5)nc4c(-c4nncc5ccccc45)c3-c3cnc4ccccc4n3)ncc2c1.
What is the InChIKey of 2-(1,8-naphthyridin-2-yl)-4-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,3-benzoxazole?
The InChIKey is MHNIITJUUBTBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N9O/c1-3-11-25-23(8-1)20-43-48-35(25)34-33(31-21-41-28-13-5-6-14-29(28)44-31)26(38-42-19-24-9-2-4-12-27(24)45-38)18-32-36(34)47-39(49-32)30-16-15-22-10-7-17-40-37(22)46-30/h1-21H.
What are the key properties of 2-(1,8-naphthyridin-2-yl)-4-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,3-benzoxazole?
2-(1,8-naphthyridin-2-yl)-4-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,3-benzoxazole has a molecular weight of 631.66 g/mol, XLogP of 8.27, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,8-naphthyridin-2-yl)-4-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,3-benzoxazole is sourced from PubChem (CID 141086918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).