4-(1,4-diazepan-1-yl)-3-fluoro-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine

C23H32FN5 — CID 168937399

About 4-(1,4-diazepan-1-yl)-3-fluoro-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine

4-(1,4-diazepan-1-yl)-3-fluoro-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine (PubChem CID 168937399) has the molecular formula C23H32FN5 and a molecular weight of 397.54 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-3-fluoro-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine.

Molecular Properties

• Compound Name: 4-(1,4-diazepan-1-yl)-3-fluoro-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
• PubChem CID: 168937399
• Molecular Formula: C23H32FN5
• Molecular Weight: 397.54 g/mol
• Exact Mass: 397.26
• IUPAC Name: 4-(1,4-diazepan-1-yl)-3-fluoro-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
• SMILES: C/C=C\N=C1/C=C(CNC2=CNCC(F)=C2N2CCCNCC2)C=C/C1=C\CC
• InChI: InChI=1S/C23H32FN5/c1-3-6-19-8-7-18(14-21(19)27-9-4-2)15-28-22-17-26-16-20(24)23(22)29-12-5-10-25-11-13-29/h4,6-9,14,17,25-26,28H,3,5,10-13,15-16H2,1-2H3/b9-4-,19-6+,27-21+
• InChIKey: NUUPPJJLALJHMT-TZQVPTMYSA-N
• XLogP: 3.30
• TPSA: 51.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.54
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)-3-fluoro-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine?

The IUPAC name of 4-(1,4-diazepan-1-yl)-3-fluoro-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine (CID 168937399) is 4-(1,4-diazepan-1-yl)-3-fluoro-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine.

What is the SMILES notation for 4-(1,4-diazepan-1-yl)-3-fluoro-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine?

The canonical SMILES for 4-(1,4-diazepan-1-yl)-3-fluoro-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine is C/C=C\N=C1/C=C(CNC2=CNCC(F)=C2N2CCCNCC2)C=C/C1=C\CC.

What is the InChIKey of 4-(1,4-diazepan-1-yl)-3-fluoro-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine?

The InChIKey is NUUPPJJLALJHMT-TZQVPTMYSA-N. The full InChI is InChI=1S/C23H32FN5/c1-3-6-19-8-7-18(14-21(19)27-9-4-2)15-28-22-17-26-16-20(24)23(22)29-12-5-10-25-11-13-29/h4,6-9,14,17,25-26,28H,3,5,10-13,15-16H2,1-2H3/b9-4-,19-6+,27-21+.

What are the key properties of 4-(1,4-diazepan-1-yl)-3-fluoro-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine?

4-(1,4-diazepan-1-yl)-3-fluoro-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine has a molecular weight of 397.54 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,4-diazepan-1-yl)-3-fluoro-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine is sourced from PubChem (CID 168937399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).