N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide

C22H28N4O6S — CID 54717523

IUPACN-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide
SMILESCC1(C)OCCCn2c1nc(C(=O)NCc1ccccc1N1CCCCS1(=O)=O)c(O)c2=O
InChIInChI=1S/C22H28N4O6S/c1-22(2)21-24-17(18(27)20(29)25(21)10-7-12-32-22)19(28)23-14-15-8-3-4-9-16(15)26-11-5-6-13-33(26,30)31/h3-4,8-9,27H,5-7,10-14H2,1-2H3,(H,23,28)
InChIKeyFDWANMVSXYBWDW-UHFFFAOYSA-N
MW476.56 g/mol
LogP1.46
Rot. Bonds4

About N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide

N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide (PubChem CID 54717523) has the molecular formula C22H28N4O6S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide
PubChem CID54717523
Molecular FormulaC22H28N4O6S
Molecular Weight476.56 g/mol
Exact Mass476.17
IUPAC NameN-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide
SMILESCC1(C)OCCCn2c1nc(C(=O)NCc1ccccc1N1CCCCS1(=O)=O)c(O)c2=O
InChIInChI=1S/C22H28N4O6S/c1-22(2)21-24-17(18(27)20(29)25(21)10-7-12-32-22)19(28)23-14-15-8-3-4-9-16(15)26-11-5-6-13-33(26,30)31/h3-4,8-9,27H,5-7,10-14H2,1-2H3,(H,23,28)
InChIKeyFDWANMVSXYBWDW-UHFFFAOYSA-N
XLogP1.46
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide?
The IUPAC name of N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide (CID 54717523) is N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide.
What is the SMILES notation for N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide?
The canonical SMILES for N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide is CC1(C)OCCCn2c1nc(C(=O)NCc1ccccc1N1CCCCS1(=O)=O)c(O)c2=O.
What is the InChIKey of N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide?
The InChIKey is FDWANMVSXYBWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6S/c1-22(2)21-24-17(18(27)20(29)25(21)10-7-12-32-22)19(28)23-14-15-8-3-4-9-16(15)26-11-5-6-13-33(26,30)31/h3-4,8-9,27H,5-7,10-14H2,1-2H3,(H,23,28).
What are the key properties of N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide?
N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide is sourced from PubChem (CID 54717523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).