1-[4-[7-chloro-12-[(dimethylamino)methyl]-8-[4-fluoro-2-(methylamino)-3-pyridinyl]-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C28H33ClFN7O2 — CID 156797356

About 1-[4-[7-chloro-12-[(dimethylamino)methyl]-8-[4-fluoro-2-(methylamino)-3-pyridinyl]-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[4-[7-chloro-12-[(dimethylamino)methyl]-8-[4-fluoro-2-(methylamino)-3-pyridinyl]-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 156797356) has the molecular formula C28H33ClFN7O2 and a molecular weight of 554.07 g/mol. Its IUPAC name is 1-[4-[7-chloro-12-[(dimethylamino)methyl]-8-[4-fluoro-2-(methylamino)-3-pyridinyl]-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-chloro-12-[(dimethylamino)methyl]-8-[4-fluoro-2-(methylamino)-3-pyridinyl]-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 156797356
• Molecular Formula: C28H33ClFN7O2
• Molecular Weight: 554.07 g/mol
• Exact Mass: 553.24
• IUPAC Name: 1-[4-[7-chloro-12-[(dimethylamino)methyl]-8-[4-fluoro-2-(methylamino)-3-pyridinyl]-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(C2=NC(=C)N3c4c2cc(Cl)c(-c2c(F)ccnc2NC)c4OCC3CN(C)C)C(C)C1
• InChI: InChI=1S/C28H33ClFN7O2/c1-7-22(38)35-10-11-36(16(2)13-35)28-19-12-20(29)23(24-21(30)8-9-32-27(24)31-4)26-25(19)37(17(3)33-28)18(15-39-26)14-34(5)6/h7-9,12,16,18H,1,3,10-11,13-15H2,2,4-6H3,(H,31,32)
• InChIKey: APMGIKDJEKJVHM-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 76.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.07
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-chloro-12-[(dimethylamino)methyl]-8-[4-fluoro-2-(methylamino)-3-pyridinyl]-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-chloro-12-[(dimethylamino)methyl]-8-[4-fluoro-2-(methylamino)-3-pyridinyl]-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 156797356) is 1-[4-[7-chloro-12-[(dimethylamino)methyl]-8-[4-fluoro-2-(methylamino)-3-pyridinyl]-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-chloro-12-[(dimethylamino)methyl]-8-[4-fluoro-2-(methylamino)-3-pyridinyl]-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-chloro-12-[(dimethylamino)methyl]-8-[4-fluoro-2-(methylamino)-3-pyridinyl]-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C2=NC(=C)N3c4c2cc(Cl)c(-c2c(F)ccnc2NC)c4OCC3CN(C)C)C(C)C1.

What is the InChIKey of 1-[4-[7-chloro-12-[(dimethylamino)methyl]-8-[4-fluoro-2-(methylamino)-3-pyridinyl]-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is APMGIKDJEKJVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN7O2/c1-7-22(38)35-10-11-36(16(2)13-35)28-19-12-20(29)23(24-21(30)8-9-32-27(24)31-4)26-25(19)37(17(3)33-28)18(15-39-26)14-34(5)6/h7-9,12,16,18H,1,3,10-11,13-15H2,2,4-6H3,(H,31,32).

What are the key properties of 1-[4-[7-chloro-12-[(dimethylamino)methyl]-8-[4-fluoro-2-(methylamino)-3-pyridinyl]-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[4-[7-chloro-12-[(dimethylamino)methyl]-8-[4-fluoro-2-(methylamino)-3-pyridinyl]-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 554.07 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-chloro-12-[(dimethylamino)methyl]-8-[4-fluoro-2-(methylamino)-3-pyridinyl]-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156797356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).