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

C31H46N6O4 — CID 164545338

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC(N2CCCC(c3ccc4c(c3)Nc3ncnc(N5CCOCC5)c3CO4)C2)C1.CCC
InChIInChI=1S/C28H38N6O4.C3H8/c1-28(2,3)38-27(35)34-15-21(16-34)33-8-4-5-20(14-33)19-6-7-24-23(13-19)31-25-22(17-37-24)26(30-18-29-25)32-9-11-36-12-10-32;1-3-2/h6-7,13,18,20-21H,4-5,8-12,14-17H2,1-3H3,(H,29,30,31);3H2,1-2H3
InChIKeyNQFLBMJLTGFZRR-UHFFFAOYSA-N
MW566.75 g/mol
LogP5.16
Rot. Bonds3

About 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

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 (PubChem CID 164545338) has the molecular formula C31H46N6O4 and a molecular weight of 566.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID164545338
Molecular FormulaC31H46N6O4
Molecular Weight566.75 g/mol
Exact Mass566.36
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC(N2CCCC(c3ccc4c(c3)Nc3ncnc(N5CCOCC5)c3CO4)C2)C1.CCC
InChIInChI=1S/C28H38N6O4.C3H8/c1-28(2,3)38-27(35)34-15-21(16-34)33-8-4-5-20(14-33)19-6-7-24-23(13-19)31-25-22(17-37-24)26(30-18-29-25)32-9-11-36-12-10-32;1-3-2/h6-7,13,18,20-21H,4-5,8-12,14-17H2,1-3H3,(H,29,30,31);3H2,1-2H3
InChIKeyNQFLBMJLTGFZRR-UHFFFAOYSA-N
XLogP5.16
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

1-[3-[(3S)-3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)pyrrolidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 164545434
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
tert-butyl 3-[4-(9-methyl-7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidine-1-carboxylate
CID 164545903
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
9-(3-methylpiperidin-4-yl)-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
CID 171408577
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
1-[3-[4-[4-(oxan-4-yl)-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 164545414
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-[3-[4-(3-methyl-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 165114934
tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165115112
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-[4-morpholin-4-yl-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]azetidine-1-carboxylate
CID 165115398

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC(N2CCCC(c3ccc4c(c3)Nc3ncnc(N5CCOCC5)c3CO4)C2)C1.CCC.
What is the InChIKey of 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?
The InChIKey is NQFLBMJLTGFZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O4.C3H8/c1-28(2,3)38-27(35)34-15-21(16-34)33-8-4-5-20(14-33)19-6-7-24-23(13-19)31-25-22(17-37-24)26(30-18-29-25)32-9-11-36-12-10-32;1-3-2/h6-7,13,18,20-21H,4-5,8-12,14-17H2,1-3H3,(H,29,30,31);3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 566.75 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164545338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).