tert-butyl 3-(7-cyclopropyl-11-formyl-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate

C27H33N5O4S — CID 164545663

IUPACtert-butyl 3-(7-cyclopropyl-11-formyl-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(C3CC3)c3c(c2)N(C=O)c2ncnc(N4CCSCC4)c2CO3)C1
InChIInChI=1S/C27H33N5O4S/c1-27(2,3)36-26(34)31-12-19(13-31)18-10-20(17-4-5-17)23-22(11-18)32(16-33)25-21(14-35-23)24(28-15-29-25)30-6-8-37-9-7-30/h10-11,15-17,19H,4-9,12-14H2,1-3H3
InChIKeyIUGUJDGIMZOABX-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl 3-(7-cyclopropyl-11-formyl-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate

tert-butyl 3-(7-cyclopropyl-11-formyl-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate (PubChem CID 164545663) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is tert-butyl 3-(7-cyclopropyl-11-formyl-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-cyclopropyl-11-formyl-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate
PubChem CID164545663
Molecular FormulaC27H33N5O4S
Molecular Weight523.66 g/mol
Exact Mass523.23
IUPAC Nametert-butyl 3-(7-cyclopropyl-11-formyl-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2cc(C3CC3)c3c(c2)N(C=O)c2ncnc(N4CCSCC4)c2CO3)C1
InChIInChI=1S/C27H33N5O4S/c1-27(2,3)36-26(34)31-12-19(13-31)18-10-20(17-4-5-17)23-22(11-18)32(16-33)25-21(14-35-23)24(28-15-29-25)30-6-8-37-9-7-30/h10-11,15-17,19H,4-9,12-14H2,1-3H3
InChIKeyIUGUJDGIMZOABX-UHFFFAOYSA-N
XLogP4.43
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 3-(7-cyclopropyl-11-formyl-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate
CID 167142043
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 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165115247
tert-butyl 5,7-dimethyl-9-(1-methylpiperidin-4-yl)-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate;tert-butyl formate;ethane
CID 164545777
tert-butyl 7-(1,1-dioxo-1,4-thiazinan-4-yl)-12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 164545632
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
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 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-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190
tert-butyl 4-chloro-7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114429
tert-butyl 4-(2-amino-5-cyclopropyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 165132372
tert-butyl 4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carboxylate;1-(3,5-dicyclopropyl-2-pyridinyl)piperazine
CID 162101147

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-cyclopropyl-11-formyl-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-cyclopropyl-11-formyl-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate (CID 164545663) is tert-butyl 3-(7-cyclopropyl-11-formyl-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-cyclopropyl-11-formyl-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-cyclopropyl-11-formyl-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cc(C3CC3)c3c(c2)N(C=O)c2ncnc(N4CCSCC4)c2CO3)C1.
What is the InChIKey of tert-butyl 3-(7-cyclopropyl-11-formyl-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate?
The InChIKey is IUGUJDGIMZOABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-27(2,3)36-26(34)31-12-19(13-31)18-10-20(17-4-5-17)23-22(11-18)32(16-33)25-21(14-35-23)24(28-15-29-25)30-6-8-37-9-7-30/h10-11,15-17,19H,4-9,12-14H2,1-3H3.
What are the key properties of tert-butyl 3-(7-cyclopropyl-11-formyl-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate?
tert-butyl 3-(7-cyclopropyl-11-formyl-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate has a molecular weight of 523.66 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-cyclopropyl-11-formyl-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate is sourced from PubChem (CID 164545663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).