1-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-6-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]benzo[cd]indol-2-one

C29H28FN3O3 — CID 167571155

About 1-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-6-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]benzo[cd]indol-2-one

1-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-6-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]benzo[cd]indol-2-one (PubChem CID 167571155) has the molecular formula C29H28FN3O3 and a molecular weight of 486.57 g/mol. Its IUPAC name is 1-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-6-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]benzo[cd]indol-2-one.

Molecular Properties

• Compound Name: 1-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-6-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]benzo[cd]indol-2-one
• PubChem CID: 167571155
• Molecular Formula: C29H28FN3O3
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.22
• IUPAC Name: 1-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-6-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]benzo[cd]indol-2-one
• SMILES: [2H]C1(N2C(=O)c3cccc4c(Cc5ccc(CN6CCOCC6)cc5F)ccc2c34)CCC(=C)NC1=O
• InChI: InChI=1S/C29H28FN3O3/c1-18-5-9-26(28(34)31-18)33-25-10-8-20(22-3-2-4-23(27(22)25)29(33)35)16-21-7-6-19(15-24(21)30)17-32-11-13-36-14-12-32/h2-4,6-8,10,15,26H,1,5,9,11-14,16-17H2,(H,31,34)/i26D
• InChIKey: LMKHQEDTZFARLT-HKAOEGRMSA-N
• XLogP: 4.15
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-6-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]benzo[cd]indol-2-one?

The IUPAC name of 1-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-6-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]benzo[cd]indol-2-one (CID 167571155) is 1-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-6-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]benzo[cd]indol-2-one.

What is the SMILES notation for 1-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-6-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]benzo[cd]indol-2-one?

The canonical SMILES for 1-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-6-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]benzo[cd]indol-2-one is [2H]C1(N2C(=O)c3cccc4c(Cc5ccc(CN6CCOCC6)cc5F)ccc2c34)CCC(=C)NC1=O.

What is the InChIKey of 1-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-6-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]benzo[cd]indol-2-one?

The InChIKey is LMKHQEDTZFARLT-HKAOEGRMSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-18-5-9-26(28(34)31-18)33-25-10-8-20(22-3-2-4-23(27(22)25)29(33)35)16-21-7-6-19(15-24(21)30)17-32-11-13-36-14-12-32/h2-4,6-8,10,15,26H,1,5,9,11-14,16-17H2,(H,31,34)/i26D.

What are the key properties of 1-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-6-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]benzo[cd]indol-2-one?

1-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-6-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]benzo[cd]indol-2-one has a molecular weight of 486.57 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-6-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]benzo[cd]indol-2-one is sourced from PubChem (CID 167571155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).