(3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-(cyclohexa-1,5-dien-1-ylmethylidene)-1-fluoropiperazine-2,5-dione

C19H21FN4O2 — CID 134251575

IUPAC(3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-(cyclohexa-1,5-dien-1-ylmethylidene)-1-fluoropiperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=c1/c(=O)[nH]/c(=C\C2=CCCC=C2)c(=O)n1F
InChIInChI=1S/C19H21FN4O2/c1-19(2,3)16-13(21-11-22-16)10-15-17(25)23-14(18(26)24(15)20)9-12-7-5-4-6-8-12/h5,7-11H,4,6H2,1-3H3,(H,21,22)(H,23,25)/b14-9-,15-10-
InChIKeyKMBAMKVZMGENDE-TYPNBTCFSA-N
MW356.40 g/mol
LogP1.18
Rot. Bonds2

About (3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-(cyclohexa-1,5-dien-1-ylmethylidene)-1-fluoropiperazine-2,5-dione

(3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-(cyclohexa-1,5-dien-1-ylmethylidene)-1-fluoropiperazine-2,5-dione (PubChem CID 134251575) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is (3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-(cyclohexa-1,5-dien-1-ylmethylidene)-1-fluoropiperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-(cyclohexa-1,5-dien-1-ylmethylidene)-1-fluoropiperazine-2,5-dione
PubChem CID134251575
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name(3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-(cyclohexa-1,5-dien-1-ylmethylidene)-1-fluoropiperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=c1/c(=O)[nH]/c(=C\C2=CCCC=C2)c(=O)n1F
InChIInChI=1S/C19H21FN4O2/c1-19(2,3)16-13(21-11-22-16)10-15-17(25)23-14(18(26)24(15)20)9-12-7-5-4-6-8-12/h5,7-11H,4,6H2,1-3H3,(H,21,22)(H,23,25)/b14-9-,15-10-
InChIKeyKMBAMKVZMGENDE-TYPNBTCFSA-N
XLogP1.18
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-(cyclohexa-1,5-dien-1-ylmethylidene)-1-fluoropiperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-(cyclohexa-1,5-dien-1-ylmethylidene)-1-fluoropiperazine-2,5-dione (CID 134251575) is (3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-(cyclohexa-1,5-dien-1-ylmethylidene)-1-fluoropiperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-(cyclohexa-1,5-dien-1-ylmethylidene)-1-fluoropiperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-(cyclohexa-1,5-dien-1-ylmethylidene)-1-fluoropiperazine-2,5-dione is CC(C)(C)c1[nH]cnc1/C=c1/c(=O)[nH]/c(=C\C2=CCCC=C2)c(=O)n1F.
What is the InChIKey of (3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-(cyclohexa-1,5-dien-1-ylmethylidene)-1-fluoropiperazine-2,5-dione?
The InChIKey is KMBAMKVZMGENDE-TYPNBTCFSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-19(2,3)16-13(21-11-22-16)10-15-17(25)23-14(18(26)24(15)20)9-12-7-5-4-6-8-12/h5,7-11H,4,6H2,1-3H3,(H,21,22)(H,23,25)/b14-9-,15-10-.
What are the key properties of (3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-(cyclohexa-1,5-dien-1-ylmethylidene)-1-fluoropiperazine-2,5-dione?
(3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-(cyclohexa-1,5-dien-1-ylmethylidene)-1-fluoropiperazine-2,5-dione has a molecular weight of 356.40 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-3-(cyclohexa-1,5-dien-1-ylmethylidene)-1-fluoropiperazine-2,5-dione is sourced from PubChem (CID 134251575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).