10-(3-fluoroanilino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C28H21FN6O2 — CID 3647737

About 10-(3-fluoroanilino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

10-(3-fluoroanilino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (PubChem CID 3647737) has the molecular formula C28H21FN6O2 and a molecular weight of 492.51 g/mol. Its IUPAC name is 10-(3-fluoroanilino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

Molecular Properties

• Compound Name: 10-(3-fluoroanilino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
• PubChem CID: 3647737
• Molecular Formula: C28H21FN6O2
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.17
• IUPAC Name: 10-(3-fluoroanilino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
• SMILES: O=C1c2ccccc2-c2onc3c(N4CCN(c5ncccn5)CC4)cc(Nc4cccc(F)c4)c1c23
• InChI: InChI=1S/C28H21FN6O2/c29-17-5-3-6-18(15-17)32-21-16-22(34-11-13-35(14-12-34)28-30-9-4-10-31-28)25-24-23(21)26(36)19-7-1-2-8-20(19)27(24)37-33-25/h1-10,15-16,32H,11-14H2
• InChIKey: GBMGKEGYTOTSFI-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 87.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(3-fluoroanilino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?

The IUPAC name of 10-(3-fluoroanilino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 3647737) is 10-(3-fluoroanilino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

What is the SMILES notation for 10-(3-fluoroanilino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?

The canonical SMILES for 10-(3-fluoroanilino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is O=C1c2ccccc2-c2onc3c(N4CCN(c5ncccn5)CC4)cc(Nc4cccc(F)c4)c1c23.

What is the InChIKey of 10-(3-fluoroanilino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?

The InChIKey is GBMGKEGYTOTSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6O2/c29-17-5-3-6-18(15-17)32-21-16-22(34-11-13-35(14-12-34)28-30-9-4-10-31-28)25-24-23(21)26(36)19-7-1-2-8-20(19)27(24)37-33-25/h1-10,15-16,32H,11-14H2.

What are the key properties of 10-(3-fluoroanilino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?

10-(3-fluoroanilino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one has a molecular weight of 492.51 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-fluoroanilino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is sourced from PubChem (CID 3647737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).