N-[[(1R,8R,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide

C22H26FN3O3 — CID 169418166

IUPACN-[[(1R,8R,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
SMILESCOc1ccc(CN2C[C@H]3C[C@@H](C2)[C@H](CNC(C)=O)n2c3cccc2=O)cc1F
InChIInChI=1S/C22H26FN3O3/c1-14(27)24-10-20-17-9-16(19-4-3-5-22(28)26(19)20)12-25(13-17)11-15-6-7-21(29-2)18(23)8-15/h3-8,16-17,20H,9-13H2,1-2H3,(H,24,27)/t16-,17+,20+/m1/s1
InChIKeyPDEASMOXGVCANN-UWVAXJGDSA-N
MW399.47 g/mol
LogP2.29
Rot. Bonds5

About N-[[(1R,8R,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide

N-[[(1R,8R,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide (PubChem CID 169418166) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[[(1R,8R,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(1R,8R,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
PubChem CID169418166
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC NameN-[[(1R,8R,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
SMILESCOc1ccc(CN2C[C@H]3C[C@@H](C2)[C@H](CNC(C)=O)n2c3cccc2=O)cc1F
InChIInChI=1S/C22H26FN3O3/c1-14(27)24-10-20-17-9-16(19-4-3-5-22(28)26(19)20)12-25(13-17)11-15-6-7-21(29-2)18(23)8-15/h3-8,16-17,20H,9-13H2,1-2H3,(H,24,27)/t16-,17+,20+/m1/s1
InChIKeyPDEASMOXGVCANN-UWVAXJGDSA-N
XLogP2.29
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,8R,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide?
The IUPAC name of N-[[(1R,8R,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide (CID 169418166) is N-[[(1R,8R,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide.
What is the SMILES notation for N-[[(1R,8R,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide?
The canonical SMILES for N-[[(1R,8R,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide is COc1ccc(CN2C[C@H]3C[C@@H](C2)[C@H](CNC(C)=O)n2c3cccc2=O)cc1F.
What is the InChIKey of N-[[(1R,8R,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide?
The InChIKey is PDEASMOXGVCANN-UWVAXJGDSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-14(27)24-10-20-17-9-16(19-4-3-5-22(28)26(19)20)12-25(13-17)11-15-6-7-21(29-2)18(23)8-15/h3-8,16-17,20H,9-13H2,1-2H3,(H,24,27)/t16-,17+,20+/m1/s1.
What are the key properties of N-[[(1R,8R,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide?
N-[[(1R,8R,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide has a molecular weight of 399.47 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,8R,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide is sourced from PubChem (CID 169418166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).