N-[[(4E)-6-chloro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-3-fluoro-1,2-dihydropyridin-5-amine

C23H31ClFN5 — CID 168936949

About N-[[(4E)-6-chloro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-3-fluoro-1,2-dihydropyridin-5-amine

N-[[(4E)-6-chloro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-3-fluoro-1,2-dihydropyridin-5-amine (PubChem CID 168936949) has the molecular formula C23H31ClFN5 and a molecular weight of 431.99 g/mol. Its IUPAC name is N-[[(4E)-6-chloro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-3-fluoro-1,2-dihydropyridin-5-amine.

Molecular Properties

• Compound Name: N-[[(4E)-6-chloro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-3-fluoro-1,2-dihydropyridin-5-amine
• PubChem CID: 168936949
• Molecular Formula: C23H31ClFN5
• Molecular Weight: 431.99 g/mol
• Exact Mass: 431.23
• IUPAC Name: N-[[(4E)-6-chloro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-3-fluoro-1,2-dihydropyridin-5-amine
• SMILES: C/C=C\N=C1/C=C(CNC2=CNCC(F)=C2N2CCCNCC2)C(Cl)=C/C1=C\CC
• InChI: InChI=1S/C23H31ClFN5/c1-3-6-17-12-19(24)18(13-21(17)28-7-4-2)14-29-22-16-27-15-20(25)23(22)30-10-5-8-26-9-11-30/h4,6-7,12-13,16,26-27,29H,3,5,8-11,14-15H2,1-2H3/b7-4-,17-6+,28-21+
• InChIKey: AUSRINYBINQBKN-ILZVOMLXSA-N
• XLogP: 3.87
• TPSA: 51.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.99
LogP ≤ 5	3.87
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 N-[[(4E)-6-chloro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-3-fluoro-1,2-dihydropyridin-5-amine?

The IUPAC name of N-[[(4E)-6-chloro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-3-fluoro-1,2-dihydropyridin-5-amine (CID 168936949) is N-[[(4E)-6-chloro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-3-fluoro-1,2-dihydropyridin-5-amine.

What is the SMILES notation for N-[[(4E)-6-chloro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-3-fluoro-1,2-dihydropyridin-5-amine?

The canonical SMILES for N-[[(4E)-6-chloro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-3-fluoro-1,2-dihydropyridin-5-amine is C/C=C\N=C1/C=C(CNC2=CNCC(F)=C2N2CCCNCC2)C(Cl)=C/C1=C\CC.

What is the InChIKey of N-[[(4E)-6-chloro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-3-fluoro-1,2-dihydropyridin-5-amine?

The InChIKey is AUSRINYBINQBKN-ILZVOMLXSA-N. The full InChI is InChI=1S/C23H31ClFN5/c1-3-6-17-12-19(24)18(13-21(17)28-7-4-2)14-29-22-16-27-15-20(25)23(22)30-10-5-8-26-9-11-30/h4,6-7,12-13,16,26-27,29H,3,5,8-11,14-15H2,1-2H3/b7-4-,17-6+,28-21+.

What are the key properties of N-[[(4E)-6-chloro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-3-fluoro-1,2-dihydropyridin-5-amine?

N-[[(4E)-6-chloro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-3-fluoro-1,2-dihydropyridin-5-amine has a molecular weight of 431.99 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4E)-6-chloro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-3-fluoro-1,2-dihydropyridin-5-amine is sourced from PubChem (CID 168936949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).