17-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-one

C31H20N4O2 — CID 22964652

IUPAC17-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-one
SMILESO=c1nc2oc3cc(N4c5ccccc5CCc5ccccc54)ccc3cc2c2nc3ccccc3n12
InChIInChI=1S/C31H20N4O2/c36-31-33-30-23(29-32-24-9-3-6-12-27(24)35(29)31)17-21-15-16-22(18-28(21)37-30)34-25-10-4-1-7-19(25)13-14-20-8-2-5-11-26(20)34/h1-12,15-18H,13-14H2
InChIKeyWXQPWMDKTPHASL-UHFFFAOYSA-N
MW480.53 g/mol
LogP6.71
Rot. Bonds1

About 17-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-one

17-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-one (PubChem CID 22964652) has the molecular formula C31H20N4O2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 17-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-one.

Molecular Properties

Compound Name17-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-one
PubChem CID22964652
Molecular FormulaC31H20N4O2
Molecular Weight480.53 g/mol
Exact Mass480.16
IUPAC Name17-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-one
SMILESO=c1nc2oc3cc(N4c5ccccc5CCc5ccccc54)ccc3cc2c2nc3ccccc3n12
InChIInChI=1S/C31H20N4O2/c36-31-33-30-23(29-32-24-9-3-6-12-27(24)35(29)31)17-21-15-16-22(18-28(21)37-30)34-25-10-4-1-7-19(25)13-14-20-8-2-5-11-26(20)34/h1-12,15-18H,13-14H2
InChIKeyWXQPWMDKTPHASL-UHFFFAOYSA-N
XLogP6.71
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-one?
The IUPAC name of 17-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-one (CID 22964652) is 17-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-one.
What is the SMILES notation for 17-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-one?
The canonical SMILES for 17-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-one is O=c1nc2oc3cc(N4c5ccccc5CCc5ccccc54)ccc3cc2c2nc3ccccc3n12.
What is the InChIKey of 17-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-one?
The InChIKey is WXQPWMDKTPHASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N4O2/c36-31-33-30-23(29-32-24-9-3-6-12-27(24)35(29)31)17-21-15-16-22(18-28(21)37-30)34-25-10-4-1-7-19(25)13-14-20-8-2-5-11-26(20)34/h1-12,15-18H,13-14H2.
What are the key properties of 17-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-one?
17-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-one has a molecular weight of 480.53 g/mol, XLogP of 6.71, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-one is sourced from PubChem (CID 22964652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).