N-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide

C33H34FN7O4 — CID 146117331

IUPACN-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide
SMILESO=C(C[C@@H]1CCN2C[C@@H]1CCOc1ncccc1C(=O)N[C@H](Cc1cn(-c3ccc(F)cc3)nn1)C2=O)NCc1ccccc1
InChIInChI=1S/C33H34FN7O4/c34-25-8-10-27(11-9-25)41-21-26(38-39-41)18-29-33(44)40-15-12-23(17-30(42)36-19-22-5-2-1-3-6-22)24(20-40)13-16-45-32-28(31(43)37-29)7-4-14-35-32/h1-11,14,21,23-24,29H,12-13,15-20H2,(H,36,42)(H,37,43)/t23-,24-,29+/m0/s1
InChIKeyOPYWMYXXQMVZJW-NDIVSWGXSA-N
MW611.68 g/mol
LogP3.10
Rot. Bonds7

About N-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide

N-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide (PubChem CID 146117331) has the molecular formula C33H34FN7O4 and a molecular weight of 611.68 g/mol. Its IUPAC name is N-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide
PubChem CID146117331
Molecular FormulaC33H34FN7O4
Molecular Weight611.68 g/mol
Exact Mass611.27
IUPAC NameN-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide
SMILESO=C(C[C@@H]1CCN2C[C@@H]1CCOc1ncccc1C(=O)N[C@H](Cc1cn(-c3ccc(F)cc3)nn1)C2=O)NCc1ccccc1
InChIInChI=1S/C33H34FN7O4/c34-25-8-10-27(11-9-25)41-21-26(38-39-41)18-29-33(44)40-15-12-23(17-30(42)36-19-22-5-2-1-3-6-22)24(20-40)13-16-45-32-28(31(43)37-29)7-4-14-35-32/h1-11,14,21,23-24,29H,12-13,15-20H2,(H,36,42)(H,37,43)/t23-,24-,29+/m0/s1
InChIKeyOPYWMYXXQMVZJW-NDIVSWGXSA-N
XLogP3.10
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.68
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide with MolForge

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Related Compounds

N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide
CID 146117312
2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]-N-methyl-N-propylacetamide
CID 146117340
N-benzyl-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 7678919
N-benzyl-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51829877
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 18556191
2-[(3R,4S)-1-(benzenesulfonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40780267
N-benzyl-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7732664
N-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
CID 146116467
2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 40535831
2-[1-(4-fluorophenyl)triazol-4-yl]acetic acid
CID 83642133
N-benzyl-2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
CID 18569940
(3R)-N-[(4-fluorophenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 95826652

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide?
The IUPAC name of N-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide (CID 146117331) is N-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide?
The canonical SMILES for N-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide is O=C(C[C@@H]1CCN2C[C@@H]1CCOc1ncccc1C(=O)N[C@H](Cc1cn(-c3ccc(F)cc3)nn1)C2=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide?
The InChIKey is OPYWMYXXQMVZJW-NDIVSWGXSA-N. The full InChI is InChI=1S/C33H34FN7O4/c34-25-8-10-27(11-9-25)41-21-26(38-39-41)18-29-33(44)40-15-12-23(17-30(42)36-19-22-5-2-1-3-6-22)24(20-40)13-16-45-32-28(31(43)37-29)7-4-14-35-32/h1-11,14,21,23-24,29H,12-13,15-20H2,(H,36,42)(H,37,43)/t23-,24-,29+/m0/s1.
What are the key properties of N-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide?
N-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide has a molecular weight of 611.68 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide is sourced from PubChem (CID 146117331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).