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

C22H26FN3O3 — CID 169414572

IUPACN-[[(1R,8R,9S)-11-[(4-fluoro-2-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
SMILESCOc1cc(F)ccc1CN1C[C@H]2C[C@@H](C1)[C@H](CNC(C)=O)n1c2cccc1=O
InChIInChI=1S/C22H26FN3O3/c1-14(27)24-10-20-17-8-16(19-4-3-5-22(28)26(19)20)12-25(13-17)11-15-6-7-18(23)9-21(15)29-2/h3-7,9,16-17,20H,8,10-13H2,1-2H3,(H,24,27)/t16-,17+,20+/m1/s1
InChIKeyNFFFVIMNEZLOGA-UWVAXJGDSA-N
MW399.47 g/mol
LogP2.29
Rot. Bonds5

About N-[[(1R,8R,9S)-11-[(4-fluoro-2-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-[(4-fluoro-2-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide (PubChem CID 169414572) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[[(1R,8R,9S)-11-[(4-fluoro-2-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-[(4-fluoro-2-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
PubChem CID169414572
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC NameN-[[(1R,8R,9S)-11-[(4-fluoro-2-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
SMILESCOc1cc(F)ccc1CN1C[C@H]2C[C@@H](C1)[C@H](CNC(C)=O)n1c2cccc1=O
InChIInChI=1S/C22H26FN3O3/c1-14(27)24-10-20-17-8-16(19-4-3-5-22(28)26(19)20)12-25(13-17)11-15-6-7-18(23)9-21(15)29-2/h3-7,9,16-17,20H,8,10-13H2,1-2H3,(H,24,27)/t16-,17+,20+/m1/s1
InChIKeyNFFFVIMNEZLOGA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(1R,8R,9S)-6-oxo-11-(2-phenylmethoxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
CID 169415385
(1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164695726
2-[(1R,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 169411366
(1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164695471
N-[[(1R,8R,9S)-11-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;hydrochloride
CID 171708327
formic acid;N-[[(1R,8R,9S)-11-(2-methylsulfanylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-propan-2-yloxyacetamide
CID 171712562
(1R,8S,9S)-N-(4-fluorophenyl)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 166614711
N-[[(1R,8R,9S)-11-(6-chloroquinolin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;formic acid
CID 171710802
(1R,9S)-11-[(2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 872939
methyl 2-[[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-oxazole-4-carboxylate
CID 164695950
(1R,8S,9S)-N-(4-fluorophenyl)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide;formic acid
CID 171322756
(1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 52993533

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,8R,9S)-11-[(4-fluoro-2-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-[(4-fluoro-2-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide (CID 169414572) is N-[[(1R,8R,9S)-11-[(4-fluoro-2-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-[(4-fluoro-2-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-[(4-fluoro-2-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide is COc1cc(F)ccc1CN1C[C@H]2C[C@@H](C1)[C@H](CNC(C)=O)n1c2cccc1=O.
What is the InChIKey of N-[[(1R,8R,9S)-11-[(4-fluoro-2-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide?
The InChIKey is NFFFVIMNEZLOGA-UWVAXJGDSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-14(27)24-10-20-17-8-16(19-4-3-5-22(28)26(19)20)12-25(13-17)11-15-6-7-18(23)9-21(15)29-2/h3-7,9,16-17,20H,8,10-13H2,1-2H3,(H,24,27)/t16-,17+,20+/m1/s1.
What are the key properties of N-[[(1R,8R,9S)-11-[(4-fluoro-2-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-[(4-fluoro-2-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-[(4-fluoro-2-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 169414572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).