tert-butyl 3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate

C23H28FN5O4 — CID 164545695

IUPACtert-butyl 3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(F)c3c(c2)Nc2ncnc(N4CCOCC4)c2CO3)C1
InChIInChI=1S/C23H28FN5O4/c1-23(2,3)33-22(30)29-10-15(11-29)14-8-17(24)19-18(9-14)27-20-16(12-32-19)21(26-13-25-20)28-4-6-31-7-5-28/h8-9,13,15H,4-7,10-12H2,1-3H3,(H,25,26,27)
InChIKeySGLTWWXBDJEPOC-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.42
Rot. Bonds2

About tert-butyl 3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate

tert-butyl 3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate (PubChem CID 164545695) has the molecular formula C23H28FN5O4 and a molecular weight of 457.51 g/mol. Its IUPAC name is tert-butyl 3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate
PubChem CID164545695
Molecular FormulaC23H28FN5O4
Molecular Weight457.51 g/mol
Exact Mass457.21
IUPAC Nametert-butyl 3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(F)c3c(c2)Nc2ncnc(N4CCOCC4)c2CO3)C1
InChIInChI=1S/C23H28FN5O4/c1-23(2,3)33-22(30)29-10-15(11-29)14-8-17(24)19-18(9-14)27-20-16(12-32-19)21(26-13-25-20)28-4-6-31-7-5-28/h8-9,13,15H,4-7,10-12H2,1-3H3,(H,25,26,27)
InChIKeySGLTWWXBDJEPOC-UHFFFAOYSA-N
XLogP3.42
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-morpholin-4-yl-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]azetidine-1-carboxylate
CID 165115398
tert-butyl 3-[4-[(5S)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 167141580
tert-butyl 3-[3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]azetidine-1-carboxylate;propane
CID 164545338
1-[3-[4-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 164545958
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
tert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate
CID 171408490
1-[(3R)-3-[4-(7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 164545967
9-[(3S)-1-(azetidin-3-yl)pyrrolidin-3-yl]-7-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
CID 167141727
tert-butyl 3-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)pyrrolidin-1-yl]azetidine-1-carboxylate
CID 165114877
tert-butyl 4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599627
tert-butyl 3-[(2R)-8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]pyrrolidine-1-carboxylate
CID 140870951
9-(azetidin-3-yl)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
CID 164545667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate (CID 164545695) is tert-butyl 3-(7-fluoro-4-morpholin-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-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cc(F)c3c(c2)Nc2ncnc(N4CCOCC4)c2CO3)C1.
What is the InChIKey of tert-butyl 3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate?
The InChIKey is SGLTWWXBDJEPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O4/c1-23(2,3)33-22(30)29-10-15(11-29)14-8-17(24)19-18(9-14)27-20-16(12-32-19)21(26-13-25-20)28-4-6-31-7-5-28/h8-9,13,15H,4-7,10-12H2,1-3H3,(H,25,26,27).
What are the key properties of tert-butyl 3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate?
tert-butyl 3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate has a molecular weight of 457.51 g/mol, XLogP of 3.42, 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-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate is sourced from PubChem (CID 164545695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).