N-[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propan-2-ylindol-7-yl]cyclopropanecarboxamide

C22H24N6O3 — CID 74763434

IUPACN-[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propan-2-ylindol-7-yl]cyclopropanecarboxamide
SMILESCC(C)n1ccc2cc(N3CCOc4ncnc(N)c4C3=O)cc(NC(=O)C3CC3)c21
InChIInChI=1S/C22H24N6O3/c1-12(2)27-6-5-14-9-15(10-16(18(14)27)26-20(29)13-3-4-13)28-7-8-31-21-17(22(28)30)19(23)24-11-25-21/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,26,29)(H2,23,24,25)
InChIKeySDWGLUQVAVEYSU-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.98
Rot. Bonds4

About N-[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propan-2-ylindol-7-yl]cyclopropanecarboxamide

N-[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propan-2-ylindol-7-yl]cyclopropanecarboxamide (PubChem CID 74763434) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propan-2-ylindol-7-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propan-2-ylindol-7-yl]cyclopropanecarboxamide
PubChem CID74763434
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC NameN-[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propan-2-ylindol-7-yl]cyclopropanecarboxamide
SMILESCC(C)n1ccc2cc(N3CCOc4ncnc(N)c4C3=O)cc(NC(=O)C3CC3)c21
InChIInChI=1S/C22H24N6O3/c1-12(2)27-6-5-14-9-15(10-16(18(14)27)26-20(29)13-3-4-13)28-7-8-31-21-17(22(28)30)19(23)24-11-25-21/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,26,29)(H2,23,24,25)
InChIKeySDWGLUQVAVEYSU-UHFFFAOYSA-N
XLogP2.98
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propan-2-ylindol-7-yl]cyclopropanecarboxamide with MolForge

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Related Compounds

4-Amino-6-[1-[2-(2,2,2-trifluoroacetyl)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 139208028
US10385066, Example 17
CID 71062905
US10174049, Example 17
CID 74221594
US10174049, Example 2
CID 134411634
4-Amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71062687
US10174049, Example 1
CID 74763143
US10174049, Example 3
CID 74763145
4-Amino-6-(1-(2-hydroxy-2-methylpropyl)-1H-indol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5(6H)-one
CID 74763146
US10174049, Example 8
CID 74763216
US10174049, Example 9
CID 74763217
US10174049, Example 10
CID 74763218
US10174049, Example 13
CID 74763292

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propan-2-ylindol-7-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propan-2-ylindol-7-yl]cyclopropanecarboxamide (CID 74763434) is N-[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propan-2-ylindol-7-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propan-2-ylindol-7-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propan-2-ylindol-7-yl]cyclopropanecarboxamide is CC(C)n1ccc2cc(N3CCOc4ncnc(N)c4C3=O)cc(NC(=O)C3CC3)c21.
What is the InChIKey of N-[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propan-2-ylindol-7-yl]cyclopropanecarboxamide?
The InChIKey is SDWGLUQVAVEYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-12(2)27-6-5-14-9-15(10-16(18(14)27)26-20(29)13-3-4-13)28-7-8-31-21-17(22(28)30)19(23)24-11-25-21/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,26,29)(H2,23,24,25).
What are the key properties of N-[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propan-2-ylindol-7-yl]cyclopropanecarboxamide?
N-[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propan-2-ylindol-7-yl]cyclopropanecarboxamide has a molecular weight of 420.47 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propan-2-ylindol-7-yl]cyclopropanecarboxamide is sourced from PubChem (CID 74763434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).