tert-butyl (5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate

C28H39BN4O7S — CID 164545837

IUPACtert-butyl (5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1O[C@H](C)c1c(N3CCS(=O)(=O)CC3)ncnc1N2C(=O)OC(C)(C)C
InChIInChI=1S/C28H39BN4O7S/c1-17-14-19(29-39-27(6,7)28(8,9)40-29)15-20-22(17)37-18(2)21-23(32-10-12-41(35,36)13-11-32)30-16-31-24(21)33(20)25(34)38-26(3,4)5/h14-16,18H,10-13H2,1-9H3/t18-/m1/s1
InChIKeyULCZXZHYUVBNIB-GOSISDBHSA-N
MW586.52 g/mol
LogP3.85
Rot. Bonds2

About tert-butyl (5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate

tert-butyl (5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate (PubChem CID 164545837) has the molecular formula C28H39BN4O7S and a molecular weight of 586.52 g/mol. Its IUPAC name is tert-butyl (5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate
PubChem CID164545837
Molecular FormulaC28H39BN4O7S
Molecular Weight586.52 g/mol
Exact Mass586.26
IUPAC Nametert-butyl (5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1O[C@H](C)c1c(N3CCS(=O)(=O)CC3)ncnc1N2C(=O)OC(C)(C)C
InChIInChI=1S/C28H39BN4O7S/c1-17-14-19(29-39-27(6,7)28(8,9)40-29)15-20-22(17)37-18(2)21-23(32-10-12-41(35,36)13-11-32)30-16-31-24(21)33(20)25(34)38-26(3,4)5/h14-16,18H,10-13H2,1-9H3/t18-/m1/s1
InChIKeyULCZXZHYUVBNIB-GOSISDBHSA-N
XLogP3.85
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.52
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate?
The IUPAC name of tert-butyl (5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate (CID 164545837) is tert-butyl (5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate.
What is the SMILES notation for tert-butyl (5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate?
The canonical SMILES for tert-butyl (5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1O[C@H](C)c1c(N3CCS(=O)(=O)CC3)ncnc1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate?
The InChIKey is ULCZXZHYUVBNIB-GOSISDBHSA-N. The full InChI is InChI=1S/C28H39BN4O7S/c1-17-14-19(29-39-27(6,7)28(8,9)40-29)15-20-22(17)37-18(2)21-23(32-10-12-41(35,36)13-11-32)30-16-31-24(21)33(20)25(34)38-26(3,4)5/h14-16,18H,10-13H2,1-9H3/t18-/m1/s1.
What are the key properties of tert-butyl (5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate?
tert-butyl (5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate has a molecular weight of 586.52 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-5,7-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate is sourced from PubChem (CID 164545837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).