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

C21H15Cl2N5O2 — CID 74763218

IUPAC4-amino-6-[1-(3,5-dichlorophenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3cc(Cl)cc(Cl)c3)c1)CCO2
InChIInChI=1S/C21H15Cl2N5O2/c22-13-8-14(23)10-16(9-13)27-4-3-12-7-15(1-2-17(12)27)28-5-6-30-20-18(21(28)29)19(24)25-11-26-20/h1-4,7-11H,5-6H2,(H2,24,25,26)
InChIKeyVYKZCMYKWHNUOI-UHFFFAOYSA-N
MW440.29 g/mol
LogP4.35
Rot. Bonds2

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

4-amino-6-[1-(3,5-dichlorophenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 74763218) has the molecular formula C21H15Cl2N5O2 and a molecular weight of 440.29 g/mol. Its IUPAC name is 4-amino-6-[1-(3,5-dichlorophenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-(3,5-dichlorophenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID74763218
Molecular FormulaC21H15Cl2N5O2
Molecular Weight440.29 g/mol
Exact Mass439.06
IUPAC Name4-amino-6-[1-(3,5-dichlorophenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3cc(Cl)cc(Cl)c3)c1)CCO2
InChIInChI=1S/C21H15Cl2N5O2/c22-13-8-14(23)10-16(9-13)27-4-3-12-7-15(1-2-17(12)27)28-5-6-30-20-18(21(28)29)19(24)25-11-26-20/h1-4,7-11H,5-6H2,(H2,24,25,26)
InChIKeyVYKZCMYKWHNUOI-UHFFFAOYSA-N
XLogP4.35
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-(3,5-dichlorophenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-(3,5-dichlorophenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 74763218) is 4-amino-6-[1-(3,5-dichlorophenyl)indol-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)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-(3,5-dichlorophenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3cc(Cl)cc(Cl)c3)c1)CCO2.
What is the InChIKey of 4-amino-6-[1-(3,5-dichlorophenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is VYKZCMYKWHNUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O2/c22-13-8-14(23)10-16(9-13)27-4-3-12-7-15(1-2-17(12)27)28-5-6-30-20-18(21(28)29)19(24)25-11-26-20/h1-4,7-11H,5-6H2,(H2,24,25,26).
What are the key properties of 4-amino-6-[1-(3,5-dichlorophenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-(3,5-dichlorophenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 440.29 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-(3,5-dichlorophenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 74763218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).