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

C22H19N5O3 — CID 134411634

IUPAC4-amino-6-[1-(3-methoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1cccc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)c1
InChIInChI=1S/C22H19N5O3/c1-29-17-4-2-3-15(12-17)26-8-7-14-11-16(5-6-18(14)26)27-9-10-30-21-19(22(27)28)20(23)24-13-25-21/h2-8,11-13H,9-10H2,1H3,(H2,23,24,25)
InChIKeyYDAHNFQLMMCODE-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.05
Rot. Bonds3

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

4-amino-6-[1-(3-methoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 134411634) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-amino-6-[1-(3-methoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-(3-methoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID134411634
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name4-amino-6-[1-(3-methoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1cccc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)c1
InChIInChI=1S/C22H19N5O3/c1-29-17-4-2-3-15(12-17)26-8-7-14-11-16(5-6-18(14)26)27-9-10-30-21-19(22(27)28)20(23)24-13-25-21/h2-8,11-13H,9-10H2,1H3,(H2,23,24,25)
InChIKeyYDAHNFQLMMCODE-UHFFFAOYSA-N
XLogP3.05
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.05
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-methoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-(3-methoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 134411634) is 4-amino-6-[1-(3-methoxyphenyl)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-methoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-(3-methoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is COc1cccc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)c1.
What is the InChIKey of 4-amino-6-[1-(3-methoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is YDAHNFQLMMCODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-29-17-4-2-3-15(12-17)26-8-7-14-11-16(5-6-18(14)26)27-9-10-30-21-19(22(27)28)20(23)24-13-25-21/h2-8,11-13H,9-10H2,1H3,(H2,23,24,25).
What are the key properties of 4-amino-6-[1-(3-methoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-(3-methoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 401.43 g/mol, XLogP of 3.05, 3 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-methoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134411634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).