tert-butyl N-[4a-(5-amino-2-fluorophenyl)-6-methoxy-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate

C19H27FN4O5S — CID 129201659

IUPACtert-butyl N-[4a-(5-amino-2-fluorophenyl)-6-methoxy-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
SMILESCOC1CC2C(c3cc(N)ccc3F)(C1)N=C(NC(=O)OC(C)(C)C)N(C)S2(=O)=O
InChIInChI=1S/C19H27FN4O5S/c1-18(2,3)29-17(25)22-16-23-19(13-8-11(21)6-7-14(13)20)10-12(28-5)9-15(19)30(26,27)24(16)4/h6-8,12,15H,9-10,21H2,1-5H3,(H,22,23,25)
InChIKeyMMRVQBZEYPUMPD-UHFFFAOYSA-N
MW442.51 g/mol
LogP1.94
Rot. Bonds2

About tert-butyl N-[4a-(5-amino-2-fluorophenyl)-6-methoxy-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate

tert-butyl N-[4a-(5-amino-2-fluorophenyl)-6-methoxy-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate (PubChem CID 129201659) has the molecular formula C19H27FN4O5S and a molecular weight of 442.51 g/mol. Its IUPAC name is tert-butyl N-[4a-(5-amino-2-fluorophenyl)-6-methoxy-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4a-(5-amino-2-fluorophenyl)-6-methoxy-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
PubChem CID129201659
Molecular FormulaC19H27FN4O5S
Molecular Weight442.51 g/mol
Exact Mass442.17
IUPAC Nametert-butyl N-[4a-(5-amino-2-fluorophenyl)-6-methoxy-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
SMILESCOC1CC2C(c3cc(N)ccc3F)(C1)N=C(NC(=O)OC(C)(C)C)N(C)S2(=O)=O
InChIInChI=1S/C19H27FN4O5S/c1-18(2,3)29-17(25)22-16-23-19(13-8-11(21)6-7-14(13)20)10-12(28-5)9-15(19)30(26,27)24(16)4/h6-8,12,15H,9-10,21H2,1-5H3,(H,22,23,25)
InChIKeyMMRVQBZEYPUMPD-UHFFFAOYSA-N
XLogP1.94
TPSA123.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4a-(5-amino-2-fluorophenyl)-6-methoxy-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4a-(5-amino-2-fluorophenyl)-6-methoxy-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate (CID 129201659) is tert-butyl N-[4a-(5-amino-2-fluorophenyl)-6-methoxy-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4a-(5-amino-2-fluorophenyl)-6-methoxy-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4a-(5-amino-2-fluorophenyl)-6-methoxy-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate is COC1CC2C(c3cc(N)ccc3F)(C1)N=C(NC(=O)OC(C)(C)C)N(C)S2(=O)=O.
What is the InChIKey of tert-butyl N-[4a-(5-amino-2-fluorophenyl)-6-methoxy-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate?
The InChIKey is MMRVQBZEYPUMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O5S/c1-18(2,3)29-17(25)22-16-23-19(13-8-11(21)6-7-14(13)20)10-12(28-5)9-15(19)30(26,27)24(16)4/h6-8,12,15H,9-10,21H2,1-5H3,(H,22,23,25).
What are the key properties of tert-butyl N-[4a-(5-amino-2-fluorophenyl)-6-methoxy-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate?
tert-butyl N-[4a-(5-amino-2-fluorophenyl)-6-methoxy-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate has a molecular weight of 442.51 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4a-(5-amino-2-fluorophenyl)-6-methoxy-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate is sourced from PubChem (CID 129201659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).