2-[5-(1,1-difluoroethyl)-12-methyl-10-oxo-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-11-yl]-N,N-dimethylacetamide;ethane;N-[(2-fluoro-6-hydroxyphenyl)methyl]formamide

C27H33F3N4O6 — CID 169127512

IUPAC2-[5-(1,1-difluoroethyl)-12-methyl-10-oxo-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-11-yl]-N,N-dimethylacetamide;ethane;N-[(2-fluoro-6-hydroxyphenyl)methyl]formamide
SMILESCC.CC1COc2c(oc3cc(C(C)(F)F)cnc23)C(=O)N1CC(=O)N(C)C.O=CNCc1c(O)cccc1F
InChIInChI=1S/C17H19F2N3O4.C8H8FNO2.C2H6/c1-9-8-25-14-13-11(5-10(6-20-13)17(2,18)19)26-15(14)16(24)22(9)7-12(23)21(3)4;9-7-2-1-3-8(12)6(7)4-10-5-11;1-2/h5-6,9H,7-8H2,1-4H3;1-3,5,12H,4H2,(H,10,11);1-2H3
InChIKeyPIIMYCVXPNQTFU-UHFFFAOYSA-N
MW566.58 g/mol
LogP4.05
Rot. Bonds6

About 2-[5-(1,1-difluoroethyl)-12-methyl-10-oxo-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-11-yl]-N,N-dimethylacetamide;ethane;N-[(2-fluoro-6-hydroxyphenyl)methyl]formamide

2-[5-(1,1-difluoroethyl)-12-methyl-10-oxo-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-11-yl]-N,N-dimethylacetamide;ethane;N-[(2-fluoro-6-hydroxyphenyl)methyl]formamide (PubChem CID 169127512) has the molecular formula C27H33F3N4O6 and a molecular weight of 566.58 g/mol. Its IUPAC name is 2-[5-(1,1-difluoroethyl)-12-methyl-10-oxo-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-11-yl]-N,N-dimethylacetamide;ethane;N-[(2-fluoro-6-hydroxyphenyl)methyl]formamide.

Molecular Properties

Compound Name2-[5-(1,1-difluoroethyl)-12-methyl-10-oxo-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-11-yl]-N,N-dimethylacetamide;ethane;N-[(2-fluoro-6-hydroxyphenyl)methyl]formamide
PubChem CID169127512
Molecular FormulaC27H33F3N4O6
Molecular Weight566.58 g/mol
Exact Mass566.24
IUPAC Name2-[5-(1,1-difluoroethyl)-12-methyl-10-oxo-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-11-yl]-N,N-dimethylacetamide;ethane;N-[(2-fluoro-6-hydroxyphenyl)methyl]formamide
SMILESCC.CC1COc2c(oc3cc(C(C)(F)F)cnc23)C(=O)N1CC(=O)N(C)C.O=CNCc1c(O)cccc1F
InChIInChI=1S/C17H19F2N3O4.C8H8FNO2.C2H6/c1-9-8-25-14-13-11(5-10(6-20-13)17(2,18)19)26-15(14)16(24)22(9)7-12(23)21(3)4;9-7-2-1-3-8(12)6(7)4-10-5-11;1-2/h5-6,9H,7-8H2,1-4H3;1-3,5,12H,4H2,(H,10,11);1-2H3
InChIKeyPIIMYCVXPNQTFU-UHFFFAOYSA-N
XLogP4.05
TPSA125.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.58
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-difluoroethyl)-12-methyl-10-oxo-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-11-yl]-N,N-dimethylacetamide;ethane;N-[(2-fluoro-6-hydroxyphenyl)methyl]formamide?
The IUPAC name of 2-[5-(1,1-difluoroethyl)-12-methyl-10-oxo-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-11-yl]-N,N-dimethylacetamide;ethane;N-[(2-fluoro-6-hydroxyphenyl)methyl]formamide (CID 169127512) is 2-[5-(1,1-difluoroethyl)-12-methyl-10-oxo-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-11-yl]-N,N-dimethylacetamide;ethane;N-[(2-fluoro-6-hydroxyphenyl)methyl]formamide.
What is the SMILES notation for 2-[5-(1,1-difluoroethyl)-12-methyl-10-oxo-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-11-yl]-N,N-dimethylacetamide;ethane;N-[(2-fluoro-6-hydroxyphenyl)methyl]formamide?
The canonical SMILES for 2-[5-(1,1-difluoroethyl)-12-methyl-10-oxo-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-11-yl]-N,N-dimethylacetamide;ethane;N-[(2-fluoro-6-hydroxyphenyl)methyl]formamide is CC.CC1COc2c(oc3cc(C(C)(F)F)cnc23)C(=O)N1CC(=O)N(C)C.O=CNCc1c(O)cccc1F.
What is the InChIKey of 2-[5-(1,1-difluoroethyl)-12-methyl-10-oxo-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-11-yl]-N,N-dimethylacetamide;ethane;N-[(2-fluoro-6-hydroxyphenyl)methyl]formamide?
The InChIKey is PIIMYCVXPNQTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O4.C8H8FNO2.C2H6/c1-9-8-25-14-13-11(5-10(6-20-13)17(2,18)19)26-15(14)16(24)22(9)7-12(23)21(3)4;9-7-2-1-3-8(12)6(7)4-10-5-11;1-2/h5-6,9H,7-8H2,1-4H3;1-3,5,12H,4H2,(H,10,11);1-2H3.
What are the key properties of 2-[5-(1,1-difluoroethyl)-12-methyl-10-oxo-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-11-yl]-N,N-dimethylacetamide;ethane;N-[(2-fluoro-6-hydroxyphenyl)methyl]formamide?
2-[5-(1,1-difluoroethyl)-12-methyl-10-oxo-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-11-yl]-N,N-dimethylacetamide;ethane;N-[(2-fluoro-6-hydroxyphenyl)methyl]formamide has a molecular weight of 566.58 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1-difluoroethyl)-12-methyl-10-oxo-8,14-dioxa-3,11-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-11-yl]-N,N-dimethylacetamide;ethane;N-[(2-fluoro-6-hydroxyphenyl)methyl]formamide is sourced from PubChem (CID 169127512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).