(4-methoxyphenyl)methyl N-[(7R,8S)-7-(4-ethoxy-2,6-difluorophenyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]oxadiazin-8-yl]carbamate

C23H25F2N3O5 — CID 134532049

IUPAC(4-methoxyphenyl)methyl N-[(7R,8S)-7-(4-ethoxy-2,6-difluorophenyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]oxadiazin-8-yl]carbamate
SMILESCCOc1cc(F)c([C@@H]2CN3CCON=C3[C@H]2NC(=O)OCc2ccc(OC)cc2)c(F)c1
InChIInChI=1S/C23H25F2N3O5/c1-3-31-16-10-18(24)20(19(25)11-16)17-12-28-8-9-33-27-22(28)21(17)26-23(29)32-13-14-4-6-15(30-2)7-5-14/h4-7,10-11,17,21H,3,8-9,12-13H2,1-2H3,(H,26,29)/t17-,21-/m0/s1
InChIKeyKBFJHVSPGIIKHR-UWJYYQICSA-N
MW461.47 g/mol
LogP3.41
Rot. Bonds7

About (4-methoxyphenyl)methyl N-[(7R,8S)-7-(4-ethoxy-2,6-difluorophenyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]oxadiazin-8-yl]carbamate

(4-methoxyphenyl)methyl N-[(7R,8S)-7-(4-ethoxy-2,6-difluorophenyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]oxadiazin-8-yl]carbamate (PubChem CID 134532049) has the molecular formula C23H25F2N3O5 and a molecular weight of 461.47 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-[(7R,8S)-7-(4-ethoxy-2,6-difluorophenyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]oxadiazin-8-yl]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl N-[(7R,8S)-7-(4-ethoxy-2,6-difluorophenyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]oxadiazin-8-yl]carbamate
PubChem CID134532049
Molecular FormulaC23H25F2N3O5
Molecular Weight461.47 g/mol
Exact Mass461.18
IUPAC Name(4-methoxyphenyl)methyl N-[(7R,8S)-7-(4-ethoxy-2,6-difluorophenyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]oxadiazin-8-yl]carbamate
SMILESCCOc1cc(F)c([C@@H]2CN3CCON=C3[C@H]2NC(=O)OCc2ccc(OC)cc2)c(F)c1
InChIInChI=1S/C23H25F2N3O5/c1-3-31-16-10-18(24)20(19(25)11-16)17-12-28-8-9-33-27-22(28)21(17)26-23(29)32-13-14-4-6-15(30-2)7-5-14/h4-7,10-11,17,21H,3,8-9,12-13H2,1-2H3,(H,26,29)/t17-,21-/m0/s1
InChIKeyKBFJHVSPGIIKHR-UWJYYQICSA-N
XLogP3.41
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-methoxyphenyl)methyl N-[(7R,8S)-7-(4-ethoxy-2,6-difluorophenyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]oxadiazin-8-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl N-[(7R,8S)-7-(4-ethoxy-2,6-difluorophenyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]oxadiazin-8-yl]carbamate?
The IUPAC name of (4-methoxyphenyl)methyl N-[(7R,8S)-7-(4-ethoxy-2,6-difluorophenyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]oxadiazin-8-yl]carbamate (CID 134532049) is (4-methoxyphenyl)methyl N-[(7R,8S)-7-(4-ethoxy-2,6-difluorophenyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]oxadiazin-8-yl]carbamate.
What is the SMILES notation for (4-methoxyphenyl)methyl N-[(7R,8S)-7-(4-ethoxy-2,6-difluorophenyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]oxadiazin-8-yl]carbamate?
The canonical SMILES for (4-methoxyphenyl)methyl N-[(7R,8S)-7-(4-ethoxy-2,6-difluorophenyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]oxadiazin-8-yl]carbamate is CCOc1cc(F)c([C@@H]2CN3CCON=C3[C@H]2NC(=O)OCc2ccc(OC)cc2)c(F)c1.
What is the InChIKey of (4-methoxyphenyl)methyl N-[(7R,8S)-7-(4-ethoxy-2,6-difluorophenyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]oxadiazin-8-yl]carbamate?
The InChIKey is KBFJHVSPGIIKHR-UWJYYQICSA-N. The full InChI is InChI=1S/C23H25F2N3O5/c1-3-31-16-10-18(24)20(19(25)11-16)17-12-28-8-9-33-27-22(28)21(17)26-23(29)32-13-14-4-6-15(30-2)7-5-14/h4-7,10-11,17,21H,3,8-9,12-13H2,1-2H3,(H,26,29)/t17-,21-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl N-[(7R,8S)-7-(4-ethoxy-2,6-difluorophenyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]oxadiazin-8-yl]carbamate?
(4-methoxyphenyl)methyl N-[(7R,8S)-7-(4-ethoxy-2,6-difluorophenyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]oxadiazin-8-yl]carbamate has a molecular weight of 461.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl N-[(7R,8S)-7-(4-ethoxy-2,6-difluorophenyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]oxadiazin-8-yl]carbamate is sourced from PubChem (CID 134532049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).