N-[4-[(4S,7R,12E)-7-benzyl-2,5,8-trioxo-1-oxa-3,6,9-triazacyclotetradec-12-en-4-yl]butyl]-2-[(4-fluorophenyl)methoxy]acetamide

C30H37FN4O6 — CID 58756898

IUPACN-[4-[(4S,7R,12E)-7-benzyl-2,5,8-trioxo-1-oxa-3,6,9-triazacyclotetradec-12-en-4-yl]butyl]-2-[(4-fluorophenyl)methoxy]acetamide
SMILESO=C(COCc1ccc(F)cc1)NCCCC[C@@H]1NC(=O)OC/C=C/CCNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C30H37FN4O6/c31-24-14-12-23(13-15-24)20-40-21-27(36)32-16-7-5-11-25-29(38)34-26(19-22-9-3-1-4-10-22)28(37)33-17-6-2-8-18-41-30(39)35-25/h1-4,8-10,12-15,25-26H,5-7,11,16-21H2,(H,32,36)(H,33,37)(H,34,38)(H,35,39)/b8-2+/t25-,26+/m0/s1
InChIKeyIXLSYIZTNYESBH-XKWYSZIJSA-N
MW568.65 g/mol
LogP2.53
Rot. Bonds11

About N-[4-[(4S,7R,12E)-7-benzyl-2,5,8-trioxo-1-oxa-3,6,9-triazacyclotetradec-12-en-4-yl]butyl]-2-[(4-fluorophenyl)methoxy]acetamide

N-[4-[(4S,7R,12E)-7-benzyl-2,5,8-trioxo-1-oxa-3,6,9-triazacyclotetradec-12-en-4-yl]butyl]-2-[(4-fluorophenyl)methoxy]acetamide (PubChem CID 58756898) has the molecular formula C30H37FN4O6 and a molecular weight of 568.65 g/mol. Its IUPAC name is N-[4-[(4S,7R,12E)-7-benzyl-2,5,8-trioxo-1-oxa-3,6,9-triazacyclotetradec-12-en-4-yl]butyl]-2-[(4-fluorophenyl)methoxy]acetamide.

Molecular Properties

Compound NameN-[4-[(4S,7R,12E)-7-benzyl-2,5,8-trioxo-1-oxa-3,6,9-triazacyclotetradec-12-en-4-yl]butyl]-2-[(4-fluorophenyl)methoxy]acetamide
PubChem CID58756898
Molecular FormulaC30H37FN4O6
Molecular Weight568.65 g/mol
Exact Mass568.27
IUPAC NameN-[4-[(4S,7R,12E)-7-benzyl-2,5,8-trioxo-1-oxa-3,6,9-triazacyclotetradec-12-en-4-yl]butyl]-2-[(4-fluorophenyl)methoxy]acetamide
SMILESO=C(COCc1ccc(F)cc1)NCCCC[C@@H]1NC(=O)OC/C=C/CCNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C30H37FN4O6/c31-24-14-12-23(13-15-24)20-40-21-27(36)32-16-7-5-11-25-29(38)34-26(19-22-9-3-1-4-10-22)28(37)33-17-6-2-8-18-41-30(39)35-25/h1-4,8-10,12-15,25-26H,5-7,11,16-21H2,(H,32,36)(H,33,37)(H,34,38)(H,35,39)/b8-2+/t25-,26+/m0/s1
InChIKeyIXLSYIZTNYESBH-XKWYSZIJSA-N
XLogP2.53
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S,7R,12Z)-4-(4-aminobutyl)-7-benzyl-1-oxa-3,6,9-triazacyclotetradec-12-ene-2,5,8-trione
CID 140510844
benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate
CID 71454072
2-[(4-fluorophenyl)methoxy]-N-(4-iodobutyl)acetamide
CID 58757082
2-[(4-fluorophenyl)methoxy]-N-(3-hydroxypropyl)acetamide
CID 58756727
benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate
CID 122390563
N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide
CID 146116289
2-[(2S,5S,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(4-hydroxyphenyl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 101163037
N-[5-(carbamothioylamino)pentyl]-2-[(4-fluorophenyl)methoxy]acetamide
CID 86609289
N-butyl-2-phenylmethoxyacetamide
CID 126717674
4-[(2-phenylmethoxyacetyl)amino]butanoic acid
CID 43239307
benzyl N-[4-[(2S,5S,8S,11S,14S)-11-benzyl-8,14-bis(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
CID 24778040
N-(7-bromo-6-oxoheptyl)-2-[(4-fluorophenyl)methoxy]acetamide
CID 58756809

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S,7R,12E)-7-benzyl-2,5,8-trioxo-1-oxa-3,6,9-triazacyclotetradec-12-en-4-yl]butyl]-2-[(4-fluorophenyl)methoxy]acetamide?
The IUPAC name of N-[4-[(4S,7R,12E)-7-benzyl-2,5,8-trioxo-1-oxa-3,6,9-triazacyclotetradec-12-en-4-yl]butyl]-2-[(4-fluorophenyl)methoxy]acetamide (CID 58756898) is N-[4-[(4S,7R,12E)-7-benzyl-2,5,8-trioxo-1-oxa-3,6,9-triazacyclotetradec-12-en-4-yl]butyl]-2-[(4-fluorophenyl)methoxy]acetamide.
What is the SMILES notation for N-[4-[(4S,7R,12E)-7-benzyl-2,5,8-trioxo-1-oxa-3,6,9-triazacyclotetradec-12-en-4-yl]butyl]-2-[(4-fluorophenyl)methoxy]acetamide?
The canonical SMILES for N-[4-[(4S,7R,12E)-7-benzyl-2,5,8-trioxo-1-oxa-3,6,9-triazacyclotetradec-12-en-4-yl]butyl]-2-[(4-fluorophenyl)methoxy]acetamide is O=C(COCc1ccc(F)cc1)NCCCC[C@@H]1NC(=O)OC/C=C/CCNC(=O)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of N-[4-[(4S,7R,12E)-7-benzyl-2,5,8-trioxo-1-oxa-3,6,9-triazacyclotetradec-12-en-4-yl]butyl]-2-[(4-fluorophenyl)methoxy]acetamide?
The InChIKey is IXLSYIZTNYESBH-XKWYSZIJSA-N. The full InChI is InChI=1S/C30H37FN4O6/c31-24-14-12-23(13-15-24)20-40-21-27(36)32-16-7-5-11-25-29(38)34-26(19-22-9-3-1-4-10-22)28(37)33-17-6-2-8-18-41-30(39)35-25/h1-4,8-10,12-15,25-26H,5-7,11,16-21H2,(H,32,36)(H,33,37)(H,34,38)(H,35,39)/b8-2+/t25-,26+/m0/s1.
What are the key properties of N-[4-[(4S,7R,12E)-7-benzyl-2,5,8-trioxo-1-oxa-3,6,9-triazacyclotetradec-12-en-4-yl]butyl]-2-[(4-fluorophenyl)methoxy]acetamide?
N-[4-[(4S,7R,12E)-7-benzyl-2,5,8-trioxo-1-oxa-3,6,9-triazacyclotetradec-12-en-4-yl]butyl]-2-[(4-fluorophenyl)methoxy]acetamide has a molecular weight of 568.65 g/mol, XLogP of 2.53, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4S,7R,12E)-7-benzyl-2,5,8-trioxo-1-oxa-3,6,9-triazacyclotetradec-12-en-4-yl]butyl]-2-[(4-fluorophenyl)methoxy]acetamide is sourced from PubChem (CID 58756898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).