5,7-dimethyl-4-thiomorpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine

C17H20N4OS — CID 164545489

IUPAC5,7-dimethyl-4-thiomorpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
SMILESCc1cccc2c1OC(C)c1c(ncnc1N1CCSCC1)N2
InChIInChI=1S/C17H20N4OS/c1-11-4-3-5-13-15(11)22-12(2)14-16(20-13)18-10-19-17(14)21-6-8-23-9-7-21/h3-5,10,12H,6-9H2,1-2H3,(H,18,19,20)
InChIKeyCMBNWRHBWKNNBD-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.54
Rot. Bonds1

About 5,7-dimethyl-4-thiomorpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine

5,7-dimethyl-4-thiomorpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine (PubChem CID 164545489) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 5,7-dimethyl-4-thiomorpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine.

Molecular Properties

Compound Name5,7-dimethyl-4-thiomorpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
PubChem CID164545489
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name5,7-dimethyl-4-thiomorpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
SMILESCc1cccc2c1OC(C)c1c(ncnc1N1CCSCC1)N2
InChIInChI=1S/C17H20N4OS/c1-11-4-3-5-13-15(11)22-12(2)14-16(20-13)18-10-19-17(14)21-6-8-23-9-7-21/h3-5,10,12H,6-9H2,1-2H3,(H,18,19,20)
InChIKeyCMBNWRHBWKNNBD-UHFFFAOYSA-N
XLogP3.54
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,7-dimethyl-4-thiomorpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine with MolForge

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Related Compounds

4-[(5R)-5,7,9-trimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 167141547
9-(azetidin-3-yl)-7-fluoro-5-methyl-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine
CID 164545667
benzyl 4-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]-3,3-dimethylpyrrolidine-1-carboxylate
CID 164545905
1-[3-[3-[(5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]azetidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 164545885
tert-butyl 14-bromo-9,12-dimethyl-7-thiomorpholin-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 167141818
4-[(5R)-7-cyclopropyl-5-methyl-9-[1-[(3S)-pyrrolidin-3-yl]azetidin-3-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 171408594
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
2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-7-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane
CID 167142075
2,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 79001888
4-(8-methoxyquinazolin-4-yl)thiomorpholine
CID 171802301
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
(4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 154663225

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-4-thiomorpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The IUPAC name of 5,7-dimethyl-4-thiomorpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine (CID 164545489) is 5,7-dimethyl-4-thiomorpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine.
What is the SMILES notation for 5,7-dimethyl-4-thiomorpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The canonical SMILES for 5,7-dimethyl-4-thiomorpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine is Cc1cccc2c1OC(C)c1c(ncnc1N1CCSCC1)N2.
What is the InChIKey of 5,7-dimethyl-4-thiomorpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
The InChIKey is CMBNWRHBWKNNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-11-4-3-5-13-15(11)22-12(2)14-16(20-13)18-10-19-17(14)21-6-8-23-9-7-21/h3-5,10,12H,6-9H2,1-2H3,(H,18,19,20).
What are the key properties of 5,7-dimethyl-4-thiomorpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine?
5,7-dimethyl-4-thiomorpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine has a molecular weight of 328.44 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-4-thiomorpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepine is sourced from PubChem (CID 164545489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).