4-fluoro-N-[2-[(16R,17R)-2,5,14-trioxo-17-[2-[4-(phenoxymethyl)triazol-1-yl]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosan-4-yl]ethyl]benzamide

C35H44FN7O7 — CID 146116507

IUPAC4-fluoro-N-[2-[(16R,17R)-2,5,14-trioxo-17-[2-[4-(phenoxymethyl)triazol-1-yl]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosan-4-yl]ethyl]benzamide
SMILESO=C1C[C@H]2CCN(C[C@@H]2CCn2cc(COc3ccccc3)nn2)C(=O)CN(CCNC(=O)c2ccc(F)cc2)C(=O)COCCOCCN1
InChIInChI=1S/C35H44FN7O7/c36-29-8-6-26(7-9-29)35(47)38-12-16-42-23-33(45)41-14-10-27(20-32(44)37-13-17-48-18-19-49-25-34(42)46)28(21-41)11-15-43-22-30(39-40-43)24-50-31-4-2-1-3-5-31/h1-9,22,27-28H,10-21,23-25H2,(H,37,44)(H,38,47)/t27-,28+/m1/s1
InChIKeyXTIOOTNOSQOGCL-IZLXSDGUSA-N
MW693.78 g/mol
LogP1.66
Rot. Bonds10

About 4-fluoro-N-[2-[(16R,17R)-2,5,14-trioxo-17-[2-[4-(phenoxymethyl)triazol-1-yl]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosan-4-yl]ethyl]benzamide

4-fluoro-N-[2-[(16R,17R)-2,5,14-trioxo-17-[2-[4-(phenoxymethyl)triazol-1-yl]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosan-4-yl]ethyl]benzamide (PubChem CID 146116507) has the molecular formula C35H44FN7O7 and a molecular weight of 693.78 g/mol. Its IUPAC name is 4-fluoro-N-[2-[(16R,17R)-2,5,14-trioxo-17-[2-[4-(phenoxymethyl)triazol-1-yl]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosan-4-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[(16R,17R)-2,5,14-trioxo-17-[2-[4-(phenoxymethyl)triazol-1-yl]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosan-4-yl]ethyl]benzamide
PubChem CID146116507
Molecular FormulaC35H44FN7O7
Molecular Weight693.78 g/mol
Exact Mass693.33
IUPAC Name4-fluoro-N-[2-[(16R,17R)-2,5,14-trioxo-17-[2-[4-(phenoxymethyl)triazol-1-yl]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosan-4-yl]ethyl]benzamide
SMILESO=C1C[C@H]2CCN(C[C@@H]2CCn2cc(COc3ccccc3)nn2)C(=O)CN(CCNC(=O)c2ccc(F)cc2)C(=O)COCCOCCN1
InChIInChI=1S/C35H44FN7O7/c36-29-8-6-26(7-9-29)35(47)38-12-16-42-23-33(45)41-14-10-27(20-32(44)37-13-17-48-18-19-49-25-34(42)46)28(21-41)11-15-43-22-30(39-40-43)24-50-31-4-2-1-3-5-31/h1-9,22,27-28H,10-21,23-25H2,(H,37,44)(H,38,47)/t27-,28+/m1/s1
InChIKeyXTIOOTNOSQOGCL-IZLXSDGUSA-N
XLogP1.66
TPSA157.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.78
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze 4-fluoro-N-[2-[(16R,17R)-2,5,14-trioxo-17-[2-[4-(phenoxymethyl)triazol-1-yl]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosan-4-yl]ethyl]benzamide 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

4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]triazol-4-yl]methoxy]-N,N-dimethylbenzamide;hydrochloride
CID 155555837
4,5-dimethyl-N-[6-[4-[(2S,6S)-6-[[4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazol-1-yl]methyl]oxan-2-yl]butoxy]hexyl]furan-2-carboxamide
CID 137631758
N-[6-[4-[(2S,6S)-6-[[4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazol-1-yl]methyl]oxan-2-yl]butoxy]hexyl]furan-2-carboxamide
CID 137655038
5-methyl-N-[6-[4-[(2S,6S)-6-[[4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazol-1-yl]methyl]oxan-2-yl]butoxy]hexyl]furan-2-carboxamide
CID 137656697
N-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide
CID 11941636
(3R,6R)-N-[(4-fluorophenyl)methyl]-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716074
N-dodecyl-8-(4-fluorophenyl)-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide
CID 164614940
8-benzyl-N-dodecyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide
CID 164615571
8-benzyl-N-cyclohexyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide
CID 164618241
N-cyclohexyl-8-(4-fluorophenyl)-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide
CID 164621007
[1-[2-(4-Methoxyphenylamino)-2-oxoethyl]-1h-1,2,3-triazol-4-yl]methyl 4-fluorobenzoate
CID 129841853
2-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzamide
CID 54641604

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[(16R,17R)-2,5,14-trioxo-17-[2-[4-(phenoxymethyl)triazol-1-yl]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosan-4-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[(16R,17R)-2,5,14-trioxo-17-[2-[4-(phenoxymethyl)triazol-1-yl]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosan-4-yl]ethyl]benzamide (CID 146116507) is 4-fluoro-N-[2-[(16R,17R)-2,5,14-trioxo-17-[2-[4-(phenoxymethyl)triazol-1-yl]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosan-4-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[(16R,17R)-2,5,14-trioxo-17-[2-[4-(phenoxymethyl)triazol-1-yl]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosan-4-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[(16R,17R)-2,5,14-trioxo-17-[2-[4-(phenoxymethyl)triazol-1-yl]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosan-4-yl]ethyl]benzamide is O=C1C[C@H]2CCN(C[C@@H]2CCn2cc(COc3ccccc3)nn2)C(=O)CN(CCNC(=O)c2ccc(F)cc2)C(=O)COCCOCCN1.
What is the InChIKey of 4-fluoro-N-[2-[(16R,17R)-2,5,14-trioxo-17-[2-[4-(phenoxymethyl)triazol-1-yl]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosan-4-yl]ethyl]benzamide?
The InChIKey is XTIOOTNOSQOGCL-IZLXSDGUSA-N. The full InChI is InChI=1S/C35H44FN7O7/c36-29-8-6-26(7-9-29)35(47)38-12-16-42-23-33(45)41-14-10-27(20-32(44)37-13-17-48-18-19-49-25-34(42)46)28(21-41)11-15-43-22-30(39-40-43)24-50-31-4-2-1-3-5-31/h1-9,22,27-28H,10-21,23-25H2,(H,37,44)(H,38,47)/t27-,28+/m1/s1.
What are the key properties of 4-fluoro-N-[2-[(16R,17R)-2,5,14-trioxo-17-[2-[4-(phenoxymethyl)triazol-1-yl]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosan-4-yl]ethyl]benzamide?
4-fluoro-N-[2-[(16R,17R)-2,5,14-trioxo-17-[2-[4-(phenoxymethyl)triazol-1-yl]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosan-4-yl]ethyl]benzamide has a molecular weight of 693.78 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[(16R,17R)-2,5,14-trioxo-17-[2-[4-(phenoxymethyl)triazol-1-yl]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosan-4-yl]ethyl]benzamide is sourced from PubChem (CID 146116507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).