2-[(7,7-dimethyl-13-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]indene-1,3-dione

C29H19NO3Se — CID 161136012

About 2-[(7,7-dimethyl-13-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]indene-1,3-dione

2-[(7,7-dimethyl-13-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]indene-1,3-dione (PubChem CID 161136012) has the molecular formula C29H19NO3Se and a molecular weight of 508.44 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-13-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[(7,7-dimethyl-13-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]indene-1,3-dione
• PubChem CID: 161136012
• Molecular Formula: C29H19NO3Se
• Molecular Weight: 508.44 g/mol
• Exact Mass: 509.05
• IUPAC Name: 2-[(7,7-dimethyl-13-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]indene-1,3-dione
• SMILES: CC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)[se]c2N2c3ccccc3Oc3cccc1c32
• InChI: InChI=1S/C29H19NO3Se/c1-29(2)20-10-7-13-24-25(20)30(22-11-5-6-12-23(22)33-24)28-21(29)15-16(34-28)14-19-26(31)17-8-3-4-9-18(17)27(19)32/h3-15H,1-2H3
• InChIKey: JNJKGVUYSYSELJ-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.44
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-13-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]indene-1,3-dione?

The IUPAC name of 2-[(7,7-dimethyl-13-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]indene-1,3-dione (CID 161136012) is 2-[(7,7-dimethyl-13-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]indene-1,3-dione.

What is the SMILES notation for 2-[(7,7-dimethyl-13-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]indene-1,3-dione?

The canonical SMILES for 2-[(7,7-dimethyl-13-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]indene-1,3-dione is CC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)[se]c2N2c3ccccc3Oc3cccc1c32.

What is the InChIKey of 2-[(7,7-dimethyl-13-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]indene-1,3-dione?

The InChIKey is JNJKGVUYSYSELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19NO3Se/c1-29(2)20-10-7-13-24-25(20)30(22-11-5-6-12-23(22)33-24)28-21(29)15-16(34-28)14-19-26(31)17-8-3-4-9-18(17)27(19)32/h3-15H,1-2H3.

What are the key properties of 2-[(7,7-dimethyl-13-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]indene-1,3-dione?

2-[(7,7-dimethyl-13-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]indene-1,3-dione has a molecular weight of 508.44 g/mol, XLogP of 6.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7,7-dimethyl-13-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 161136012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).