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

C14H22FN3O2 — CID 139353830

IUPAC(2Z,3Z)-4-amino-2-(aminomethylidene)-1-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]hepta-3,6-dien-1-one
SMILESC=CC/C(N)=C/C(=C/N)C(=O)N1CC[C@H](OC)C(F)C1
InChIInChI=1S/C14H22FN3O2/c1-3-4-11(17)7-10(8-16)14(19)18-6-5-13(20-2)12(15)9-18/h3,7-8,12-13H,1,4-6,9,16-17H2,2H3/b10-8-,11-7-/t12?,13-/m0/s1
InChIKeyUKSBXNFTQOIYMI-QVWAGUFISA-N
MW283.35 g/mol
LogP0.83
Rot. Bonds5

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

(2Z,3Z)-4-amino-2-(aminomethylidene)-1-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]hepta-3,6-dien-1-one (PubChem CID 139353830) has the molecular formula C14H22FN3O2 and a molecular weight of 283.35 g/mol. Its IUPAC name is (2Z,3Z)-4-amino-2-(aminomethylidene)-1-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]hepta-3,6-dien-1-one.

Molecular Properties

Compound Name(2Z,3Z)-4-amino-2-(aminomethylidene)-1-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]hepta-3,6-dien-1-one
PubChem CID139353830
Molecular FormulaC14H22FN3O2
Molecular Weight283.35 g/mol
Exact Mass283.17
IUPAC Name(2Z,3Z)-4-amino-2-(aminomethylidene)-1-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]hepta-3,6-dien-1-one
SMILESC=CC/C(N)=C/C(=C/N)C(=O)N1CC[C@H](OC)C(F)C1
InChIInChI=1S/C14H22FN3O2/c1-3-4-11(17)7-10(8-16)14(19)18-6-5-13(20-2)12(15)9-18/h3,7-8,12-13H,1,4-6,9,16-17H2,2H3/b10-8-,11-7-/t12?,13-/m0/s1
InChIKeyUKSBXNFTQOIYMI-QVWAGUFISA-N
XLogP0.83
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,3Z)-4-amino-2-(aminomethylidene)-1-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]hepta-3,6-dien-1-one 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-[(3R,4S)-3-fluoro-4-methoxypiperidine-1-carbonyl]-1H-pyridin-2-one
CID 121247097
4-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidine-1-carbonyl]-1H-pyridin-2-one
CID 121261854
[(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
5-(4-methoxypiperidine-1-carbonyl)-1H-pyridin-2-one
CID 43216518
N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)-6-oxo-1,6-dihydro-3-pyridinecarboxamide
CID 56901170
5-[4-(2-ethoxyethoxy)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 60776035
5-(4-ethoxypiperidine-1-carbonyl)-1H-pyridin-2-one
CID 61150546
6-oxo-N-(3-piperidin-4-yloxypropyl)-1H-pyridine-3-carboxamide
CID 63869273
6-methyl-4-[4-[(2-methylpropan-2-yl)oxy]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 75483567
5-[4-(3-aminopropoxy)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 79736351
4-[(4-methoxypiperidin-1-yl)carbonyl]-6-methylpyridin-2(1H)-one
CID 86285401
4-(4-methoxypiperidine-1-carbonyl)-1H-pyridin-2-one
CID 103762755

Frequently Asked Questions

What is the IUPAC name of (2Z,3Z)-4-amino-2-(aminomethylidene)-1-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]hepta-3,6-dien-1-one?
The IUPAC name of (2Z,3Z)-4-amino-2-(aminomethylidene)-1-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]hepta-3,6-dien-1-one (CID 139353830) is (2Z,3Z)-4-amino-2-(aminomethylidene)-1-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]hepta-3,6-dien-1-one.
What is the SMILES notation for (2Z,3Z)-4-amino-2-(aminomethylidene)-1-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]hepta-3,6-dien-1-one?
The canonical SMILES for (2Z,3Z)-4-amino-2-(aminomethylidene)-1-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]hepta-3,6-dien-1-one is C=CC/C(N)=C/C(=C/N)C(=O)N1CC[C@H](OC)C(F)C1.
What is the InChIKey of (2Z,3Z)-4-amino-2-(aminomethylidene)-1-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]hepta-3,6-dien-1-one?
The InChIKey is UKSBXNFTQOIYMI-QVWAGUFISA-N. The full InChI is InChI=1S/C14H22FN3O2/c1-3-4-11(17)7-10(8-16)14(19)18-6-5-13(20-2)12(15)9-18/h3,7-8,12-13H,1,4-6,9,16-17H2,2H3/b10-8-,11-7-/t12?,13-/m0/s1.
What are the key properties of (2Z,3Z)-4-amino-2-(aminomethylidene)-1-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]hepta-3,6-dien-1-one?
(2Z,3Z)-4-amino-2-(aminomethylidene)-1-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]hepta-3,6-dien-1-one has a molecular weight of 283.35 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z)-4-amino-2-(aminomethylidene)-1-[(4S)-3-fluoro-4-methoxypiperidin-1-yl]hepta-3,6-dien-1-one is sourced from PubChem (CID 139353830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).