15-benzo[f]quinazolin-3-yl-3-oxa-14-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C31H17N3O — CID 126701902

About 15-benzo[f]quinazolin-3-yl-3-oxa-14-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

15-benzo[f]quinazolin-3-yl-3-oxa-14-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 126701902) has the molecular formula C31H17N3O and a molecular weight of 447.50 g/mol. Its IUPAC name is 15-benzo[f]quinazolin-3-yl-3-oxa-14-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 15-benzo[f]quinazolin-3-yl-3-oxa-14-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• PubChem CID: 126701902
• Molecular Formula: C31H17N3O
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.14
• IUPAC Name: 15-benzo[f]quinazolin-3-yl-3-oxa-14-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• SMILES: c1ccc2c(c1)ccc1nc(-c3nc4ccc5c6ccccc6oc5c4c4ccccc34)ncc12
• InChI: InChI=1S/C31H17N3O/c1-2-8-19-18(7-1)13-15-25-24(19)17-32-31(34-25)29-22-11-4-3-10-21(22)28-26(33-29)16-14-23-20-9-5-6-12-27(20)35-30(23)28/h1-17H
• InChIKey: PPJWEQJVUYRFCC-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-benzo[f]quinazolin-3-yl-3-oxa-14-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 15-benzo[f]quinazolin-3-yl-3-oxa-14-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 126701902) is 15-benzo[f]quinazolin-3-yl-3-oxa-14-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 15-benzo[f]quinazolin-3-yl-3-oxa-14-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 15-benzo[f]quinazolin-3-yl-3-oxa-14-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1ccc2c(c1)ccc1nc(-c3nc4ccc5c6ccccc6oc5c4c4ccccc34)ncc12.

What is the InChIKey of 15-benzo[f]quinazolin-3-yl-3-oxa-14-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is PPJWEQJVUYRFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17N3O/c1-2-8-19-18(7-1)13-15-25-24(19)17-32-31(34-25)29-22-11-4-3-10-21(22)28-26(33-29)16-14-23-20-9-5-6-12-27(20)35-30(23)28/h1-17H.

What are the key properties of 15-benzo[f]quinazolin-3-yl-3-oxa-14-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

15-benzo[f]quinazolin-3-yl-3-oxa-14-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 447.50 g/mol, XLogP of 8.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-benzo[f]quinazolin-3-yl-3-oxa-14-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 126701902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).