tert-butyl 4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate

C25H32FN5O4 — CID 164545340

IUPACtert-butyl 4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(F)c3c(c2)Nc2ncnc(N4CCOCC4)c2CO3)CC1
InChIInChI=1S/C25H32FN5O4/c1-25(2,3)35-24(32)31-6-4-16(5-7-31)17-12-19(26)21-20(13-17)29-22-18(14-34-21)23(28-15-27-22)30-8-10-33-11-9-30/h12-13,15-16H,4-11,14H2,1-3H3,(H,27,28,29)
InChIKeyMKJKEBJRXMAYFO-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.20
Rot. Bonds2

About tert-butyl 4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate

tert-butyl 4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate (PubChem CID 164545340) has the molecular formula C25H32FN5O4 and a molecular weight of 485.56 g/mol. Its IUPAC name is tert-butyl 4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate
PubChem CID164545340
Molecular FormulaC25H32FN5O4
Molecular Weight485.56 g/mol
Exact Mass485.24
IUPAC Nametert-butyl 4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(F)c3c(c2)Nc2ncnc(N4CCOCC4)c2CO3)CC1
InChIInChI=1S/C25H32FN5O4/c1-25(2,3)35-24(32)31-6-4-16(5-7-31)17-12-19(26)21-20(13-17)29-22-18(14-34-21)23(28-15-27-22)30-8-10-33-11-9-30/h12-13,15-16H,4-11,14H2,1-3H3,(H,27,28,29)
InChIKeyMKJKEBJRXMAYFO-UHFFFAOYSA-N
XLogP4.20
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate (CID 164545340) is tert-butyl 4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(F)c3c(c2)Nc2ncnc(N4CCOCC4)c2CO3)CC1.
What is the InChIKey of tert-butyl 4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate?
The InChIKey is MKJKEBJRXMAYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O4/c1-25(2,3)35-24(32)31-6-4-16(5-7-31)17-12-19(26)21-20(13-17)29-22-18(14-34-21)23(28-15-27-22)30-8-10-33-11-9-30/h12-13,15-16H,4-11,14H2,1-3H3,(H,27,28,29).
What are the key properties of tert-butyl 4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate?
tert-butyl 4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidine-1-carboxylate is sourced from PubChem (CID 164545340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).