[(2Z,5E,7Z)-1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-9-methylidene-4H-azonin-6-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone

C21H30FN3O2 — CID 166788661

IUPAC[(2Z,5E,7Z)-1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-9-methylidene-4H-azonin-6-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone
SMILESC=C1/C=C\C(C(=O)N2CCC(C)(OC)CC2)=C/C/C=C\N1C/C(=C/F)CN
InChIInChI=1S/C21H30FN3O2/c1-17-7-8-19(6-4-5-11-25(17)16-18(14-22)15-23)20(26)24-12-9-21(2,27-3)10-13-24/h5-8,11,14H,1,4,9-10,12-13,15-16,23H2,2-3H3/b8-7-,11-5-,18-14+,19-6+
InChIKeyVDNZAZBQURRABC-BBGPVZSSSA-N
MW375.49 g/mol
LogP3.04
Rot. Bonds5

About [(2Z,5E,7Z)-1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-9-methylidene-4H-azonin-6-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone

[(2Z,5E,7Z)-1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-9-methylidene-4H-azonin-6-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone (PubChem CID 166788661) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is [(2Z,5E,7Z)-1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-9-methylidene-4H-azonin-6-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(2Z,5E,7Z)-1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-9-methylidene-4H-azonin-6-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone
PubChem CID166788661
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name[(2Z,5E,7Z)-1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-9-methylidene-4H-azonin-6-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone
SMILESC=C1/C=C\C(C(=O)N2CCC(C)(OC)CC2)=C/C/C=C\N1C/C(=C/F)CN
InChIInChI=1S/C21H30FN3O2/c1-17-7-8-19(6-4-5-11-25(17)16-18(14-22)15-23)20(26)24-12-9-21(2,27-3)10-13-24/h5-8,11,14H,1,4,9-10,12-13,15-16,23H2,2-3H3/b8-7-,11-5-,18-14+,19-6+
InChIKeyVDNZAZBQURRABC-BBGPVZSSSA-N
XLogP3.04
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2Z,5E,7Z)-1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-9-methylidene-4H-azonin-6-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone with MolForge

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Related Compounds

(2Z,3Z)-4-amino-2-(aminomethylidene)-1-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]hepta-3,6-dien-1-one
CID 139353830

Frequently Asked Questions

What is the IUPAC name of [(2Z,5E,7Z)-1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-9-methylidene-4H-azonin-6-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of [(2Z,5E,7Z)-1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-9-methylidene-4H-azonin-6-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone (CID 166788661) is [(2Z,5E,7Z)-1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-9-methylidene-4H-azonin-6-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [(2Z,5E,7Z)-1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-9-methylidene-4H-azonin-6-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [(2Z,5E,7Z)-1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-9-methylidene-4H-azonin-6-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone is C=C1/C=C\C(C(=O)N2CCC(C)(OC)CC2)=C/C/C=C\N1C/C(=C/F)CN.
What is the InChIKey of [(2Z,5E,7Z)-1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-9-methylidene-4H-azonin-6-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is VDNZAZBQURRABC-BBGPVZSSSA-N. The full InChI is InChI=1S/C21H30FN3O2/c1-17-7-8-19(6-4-5-11-25(17)16-18(14-22)15-23)20(26)24-12-9-21(2,27-3)10-13-24/h5-8,11,14H,1,4,9-10,12-13,15-16,23H2,2-3H3/b8-7-,11-5-,18-14+,19-6+.
What are the key properties of [(2Z,5E,7Z)-1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-9-methylidene-4H-azonin-6-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone?
[(2Z,5E,7Z)-1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-9-methylidene-4H-azonin-6-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone has a molecular weight of 375.49 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,5E,7Z)-1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-9-methylidene-4H-azonin-6-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 166788661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).