4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C20H14Cl2N6O2 — CID 74763290

IUPAC4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3cc(Cl)cc(Cl)c3)c1)CCO2
InChIInChI=1S/C20H14Cl2N6O2/c21-12-6-13(22)8-14(7-12)27-2-1-11-5-15(9-24-18(11)27)28-3-4-30-19-16(20(28)29)17(23)25-10-26-19/h1-2,5-10H,3-4H2,(H2,23,25,26)
InChIKeyJXUQBFRKFDMPMV-UHFFFAOYSA-N
MW441.28 g/mol
LogP3.74
Rot. Bonds2

About 4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 74763290) has the molecular formula C20H14Cl2N6O2 and a molecular weight of 441.28 g/mol. Its IUPAC name is 4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID74763290
Molecular FormulaC20H14Cl2N6O2
Molecular Weight441.28 g/mol
Exact Mass440.06
IUPAC Name4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3cc(Cl)cc(Cl)c3)c1)CCO2
InChIInChI=1S/C20H14Cl2N6O2/c21-12-6-13(22)8-14(7-12)27-2-1-11-5-15(9-24-18(11)27)28-3-4-30-19-16(20(28)29)17(23)25-10-26-19/h1-2,5-10H,3-4H2,(H2,23,25,26)
InChIKeyJXUQBFRKFDMPMV-UHFFFAOYSA-N
XLogP3.74
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one with MolForge

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Related Compounds

4-amino-6-[1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71062780
4-chloro-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 89256065
4-amino-6-[1-(2-cyclopentyloxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763363
4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one)
CID 160820987
4-amino-6-[1-(2-methoxypyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763508
4-amino-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane;sulfane
CID 157451163
4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane
CID 160997517
4-amino-6-[1-[(4-fluorophenyl)methyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71062935
4-amino-6-[1-[2-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763213
11-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene
CID 121441053
4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763146
4-amino-6-(4-bromo-3-methylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 144792146

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 74763290) is 4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Nc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3cc(Cl)cc(Cl)c3)c1)CCO2.
What is the InChIKey of 4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is JXUQBFRKFDMPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N6O2/c21-12-6-13(22)8-14(7-12)27-2-1-11-5-15(9-24-18(11)27)28-3-4-30-19-16(20(28)29)17(23)25-10-26-19/h1-2,5-10H,3-4H2,(H2,23,25,26).
What are the key properties of 4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 441.28 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 74763290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).