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Tert-butyl 3-[7-bromo-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidine-1-carboxylate

C23H25BrN6O3 — CID 171408572

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 3-[7-bromo-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidine-1-carboxylate
SMILESCn1cc(-c2ncnc3c2COc2c(Br)cc(C4CN(C(=O)OC(C)(C)C)C4)cc2N3)cn1
InChIInChI=1S/C23H25BrN6O3/c1-23(2,3)33-22(31)30-9-15(10-30)13-5-17(24)20-18(6-13)28-21-16(11-32-20)19(25-12-26-21)14-7-27-29(4)8-14/h5-8,12,15H,9-11H2,1-4H3,(H,25,26,28)
InChIKeyBLCMLLGMVQUUJA-UHFFFAOYSA-N
MW513.40 g/mol
LogP4.61
Rot. Bonds2

About Tert-butyl 3-[7-bromo-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidine-1-carboxylate

Tert-butyl 3-[7-bromo-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidine-1-carboxylate (PubChem CID 171408572) has the molecular formula C23H25BrN6O3 and a molecular weight of 513.40 g/mol. Its IUPAC name is tert-butyl 3-[7-bromo-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 3-[7-bromo-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidine-1-carboxylate
PubChem CID171408572
Molecular FormulaC23H25BrN6O3
Molecular Weight513.40 g/mol
Exact Mass512.12
IUPAC Nametert-butyl 3-[7-bromo-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidine-1-carboxylate
SMILESCn1cc(-c2ncnc3c2COc2c(Br)cc(C4CN(C(=O)OC(C)(C)C)C4)cc2N3)cn1
InChIInChI=1S/C23H25BrN6O3/c1-23(2,3)33-22(31)30-9-15(10-30)13-5-17(24)20-18(6-13)28-21-16(11-32-20)19(25-12-26-21)14-7-27-29(4)8-14/h5-8,12,15H,9-11H2,1-4H3,(H,25,26,28)
InChIKeyBLCMLLGMVQUUJA-UHFFFAOYSA-N
XLogP4.61
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze Tert-butyl 3-[7-bromo-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[7-bromo-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidine-1-carboxylate?
The IUPAC name of Tert-butyl 3-[7-bromo-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidine-1-carboxylate (CID 171408572) is tert-butyl 3-[7-bromo-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 3-[7-bromo-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidine-1-carboxylate?
The canonical SMILES for Tert-butyl 3-[7-bromo-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidine-1-carboxylate is Cn1cc(-c2ncnc3c2COc2c(Br)cc(C4CN(C(=O)OC(C)(C)C)C4)cc2N3)cn1.
What is the InChIKey of Tert-butyl 3-[7-bromo-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidine-1-carboxylate?
The InChIKey is BLCMLLGMVQUUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN6O3/c1-23(2,3)33-22(31)30-9-15(10-30)13-5-17(24)20-18(6-13)28-21-16(11-32-20)19(25-12-26-21)14-7-27-29(4)8-14/h5-8,12,15H,9-11H2,1-4H3,(H,25,26,28).
What are the key properties of Tert-butyl 3-[7-bromo-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidine-1-carboxylate?
Tert-butyl 3-[7-bromo-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidine-1-carboxylate has a molecular weight of 513.40 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 3-[7-bromo-4-(1-methylpyrazol-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidine-1-carboxylate is sourced from PubChem (CID 171408572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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