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

C30H36FN7O4 — CID 146117340

IUPAC2-[(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
SMILESCCCN(C)C(=O)C[C@@H]1CCN2C[C@@H]1CCOc1ncccc1C(=O)N[C@H](Cc1cn(-c3ccc(F)cc3)nn1)C2=O
InChIInChI=1S/C30H36FN7O4/c1-3-13-36(2)27(39)16-20-10-14-37-18-21(20)11-15-42-29-25(5-4-12-32-29)28(40)33-26(30(37)41)17-23-19-38(35-34-23)24-8-6-22(31)7-9-24/h4-9,12,19-21,26H,3,10-11,13-18H2,1-2H3,(H,33,40)/t20-,21-,26+/m0/s1
InChIKeyJRXJKQPERSOONQ-ISJBWFOZSA-N
MW577.66 g/mol
LogP2.65
Rot. Bonds7

About 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

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 (PubChem CID 146117340) has the molecular formula C30H36FN7O4 and a molecular weight of 577.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID146117340
Molecular FormulaC30H36FN7O4
Molecular Weight577.66 g/mol
Exact Mass577.28
IUPAC Name2-[(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
SMILESCCCN(C)C(=O)C[C@@H]1CCN2C[C@@H]1CCOc1ncccc1C(=O)N[C@H](Cc1cn(-c3ccc(F)cc3)nn1)C2=O
InChIInChI=1S/C30H36FN7O4/c1-3-13-36(2)27(39)16-20-10-14-37-18-21(20)11-15-42-29-25(5-4-12-32-29)28(40)33-26(30(37)41)17-23-19-38(35-34-23)24-8-6-22(31)7-9-24/h4-9,12,19-21,26H,3,10-11,13-18H2,1-2H3,(H,33,40)/t20-,21-,26+/m0/s1
InChIKeyJRXJKQPERSOONQ-ISJBWFOZSA-N
XLogP2.65
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-N-methylacetamide
CID 165454549
(3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
CID 146117499
(11R,15R,16S)-11-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-20-thia-1,5,9,12-tetrazatricyclo[13.3.1.13,6]icosa-3,5-diene-2,10,13-trione
CID 154813703
N-methyl-2-[(16R,17S)-2-oxo-4-propan-2-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 86769105
(3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
CID 146117555
N-methyl-2-[(16R,17S)-2-oxo-4-(quinolin-3-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 86769401
(1R,8R,11S)-12-(4-fluorobenzoyl)-8-[(1-phenyltriazol-4-yl)methyl]spiro[2,6,9,12-tetrazabicyclo[9.2.1]tetradecane-4,4'-oxane]-3,7,10-trione
CID 154813759
2-[1-(4-fluorophenyl)triazol-4-yl]acetic acid
CID 83642133
2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 56776143
ethyl 6-(chloromethyl)-4-[1-(4-fluorophenyl)triazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 163347150

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(C)C(=O)C[C@@H]1CCN2C[C@@H]1CCOc1ncccc1C(=O)N[C@H](Cc1cn(-c3ccc(F)cc3)nn1)C2=O.
What is the InChIKey of 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?
The InChIKey is JRXJKQPERSOONQ-ISJBWFOZSA-N. The full InChI is InChI=1S/C30H36FN7O4/c1-3-13-36(2)27(39)16-20-10-14-37-18-21(20)11-15-42-29-25(5-4-12-32-29)28(40)33-26(30(37)41)17-23-19-38(35-34-23)24-8-6-22(31)7-9-24/h4-9,12,19-21,26H,3,10-11,13-18H2,1-2H3,(H,33,40)/t20-,21-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 577.66 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146117340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).