(3E,5S)-5-[(2-fluorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione

C17H21FN2O2 — CID 154983150

IUPAC(3E,5S)-5-[(2-fluorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione
SMILESO=C1/C=C/[C@H](Cc2ccccc2F)NC(=O)CCCCCN1
InChIInChI=1S/C17H21FN2O2/c18-15-7-4-3-6-13(15)12-14-9-10-16(21)19-11-5-1-2-8-17(22)20-14/h3-4,6-7,9-10,14H,1-2,5,8,11-12H2,(H,19,21)(H,20,22)/b10-9+/t14-/m1/s1
InChIKeyFEVJWZHTCZEJIH-ATWMFIQVSA-N
MW304.36 g/mol
LogP2.10
Rot. Bonds2

About (3E,5S)-5-[(2-fluorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione

(3E,5S)-5-[(2-fluorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione (PubChem CID 154983150) has the molecular formula C17H21FN2O2 and a molecular weight of 304.36 g/mol. Its IUPAC name is (3E,5S)-5-[(2-fluorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione.

Molecular Properties

Compound Name(3E,5S)-5-[(2-fluorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione
PubChem CID154983150
Molecular FormulaC17H21FN2O2
Molecular Weight304.36 g/mol
Exact Mass304.16
IUPAC Name(3E,5S)-5-[(2-fluorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione
SMILESO=C1/C=C/[C@H](Cc2ccccc2F)NC(=O)CCCCCN1
InChIInChI=1S/C17H21FN2O2/c18-15-7-4-3-6-13(15)12-14-9-10-16(21)19-11-5-1-2-8-17(22)20-14/h3-4,6-7,9-10,14H,1-2,5,8,11-12H2,(H,19,21)(H,20,22)/b10-9+/t14-/m1/s1
InChIKeyFEVJWZHTCZEJIH-ATWMFIQVSA-N
XLogP2.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3E,5S)-5-[(4-chlorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione
CID 146482262
(3E,5S)-5-[(4-methylphenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione
CID 121329928
trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone
CID 177459513
1-(cyclobutylmethyl)-2-fluorobenzene
CID 89050192
4-[(2-fluorophenyl)methyl]piperidine;hydrochloride
CID 46172843
(2R)-2-[(2-fluorophenyl)methyl]pyrrolidin-1-ium
CID 7047956
1-[2-[(2-fluorophenyl)methyl]piperidin-1-yl]imidazolidin-2-one
CID 67658001
(2S,6R)-2,6-bis[2-(2-fluorophenyl)ethyl]piperidine
CID 69202379
azepan-2-one;cyclohexane
CID 70248400
azocan-2-one
CID 12657
azacyclotetracosan-2-one
CID 102100276
[(3E,5S,8S)-2,7-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,6-diazacyclododec-3-en-8-yl] carbamate
CID 122691050

Frequently Asked Questions

What is the IUPAC name of (3E,5S)-5-[(2-fluorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione?
The IUPAC name of (3E,5S)-5-[(2-fluorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione (CID 154983150) is (3E,5S)-5-[(2-fluorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione.
What is the SMILES notation for (3E,5S)-5-[(2-fluorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione?
The canonical SMILES for (3E,5S)-5-[(2-fluorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione is O=C1/C=C/[C@H](Cc2ccccc2F)NC(=O)CCCCCN1.
What is the InChIKey of (3E,5S)-5-[(2-fluorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione?
The InChIKey is FEVJWZHTCZEJIH-ATWMFIQVSA-N. The full InChI is InChI=1S/C17H21FN2O2/c18-15-7-4-3-6-13(15)12-14-9-10-16(21)19-11-5-1-2-8-17(22)20-14/h3-4,6-7,9-10,14H,1-2,5,8,11-12H2,(H,19,21)(H,20,22)/b10-9+/t14-/m1/s1.
What are the key properties of (3E,5S)-5-[(2-fluorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione?
(3E,5S)-5-[(2-fluorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione has a molecular weight of 304.36 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S)-5-[(2-fluorophenyl)methyl]-1,6-diazacyclododec-3-ene-2,7-dione is sourced from PubChem (CID 154983150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).