4-amino-6-[1-[3-(2-methylpropoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C25H25N5O3 — CID 74763216

IUPAC4-amino-6-[1-[3-(2-methylpropoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCC(C)COc1cccc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)c1
InChIInChI=1S/C25H25N5O3/c1-16(2)14-33-20-5-3-4-18(13-20)29-9-8-17-12-19(6-7-21(17)29)30-10-11-32-24-22(25(30)31)23(26)27-15-28-24/h3-9,12-13,15-16H,10-11,14H2,1-2H3,(H2,26,27,28)
InChIKeyTZHOUFCVWHXEML-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.08
Rot. Bonds5

About 4-amino-6-[1-[3-(2-methylpropoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[1-[3-(2-methylpropoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 74763216) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-amino-6-[1-[3-(2-methylpropoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-[3-(2-methylpropoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID74763216
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name4-amino-6-[1-[3-(2-methylpropoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCC(C)COc1cccc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)c1
InChIInChI=1S/C25H25N5O3/c1-16(2)14-33-20-5-3-4-18(13-20)29-9-8-17-12-19(6-7-21(17)29)30-10-11-32-24-22(25(30)31)23(26)27-15-28-24/h3-9,12-13,15-16H,10-11,14H2,1-2H3,(H2,26,27,28)
InChIKeyTZHOUFCVWHXEML-UHFFFAOYSA-N
XLogP4.08
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[3-(2-methylpropoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-[3-(2-methylpropoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 74763216) is 4-amino-6-[1-[3-(2-methylpropoxy)phenyl]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-(2-methylpropoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-[3-(2-methylpropoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is CC(C)COc1cccc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)c1.
What is the InChIKey of 4-amino-6-[1-[3-(2-methylpropoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is TZHOUFCVWHXEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-16(2)14-33-20-5-3-4-18(13-20)29-9-8-17-12-19(6-7-21(17)29)30-10-11-32-24-22(25(30)31)23(26)27-15-28-24/h3-9,12-13,15-16H,10-11,14H2,1-2H3,(H2,26,27,28).
What are the key properties of 4-amino-6-[1-[3-(2-methylpropoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-[3-(2-methylpropoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 443.51 g/mol, XLogP of 4.08, 5 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-(2-methylpropoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 74763216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).