2-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-3-yl)xanthen-9-one

C34H23NO3 — CID 168812357

About 2-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-3-yl)xanthen-9-one

2-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-3-yl)xanthen-9-one (PubChem CID 168812357) has the molecular formula C34H23NO3 and a molecular weight of 493.56 g/mol. Its IUPAC name is 2-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-3-yl)xanthen-9-one.

Molecular Properties

• Compound Name: 2-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-3-yl)xanthen-9-one
• PubChem CID: 168812357
• Molecular Formula: C34H23NO3
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.17
• IUPAC Name: 2-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-3-yl)xanthen-9-one
• SMILES: CC1(C)c2ccccc2N2c3c(cccc3-c3ccc4oc5ccccc5c(=O)c4c3)Oc3cccc1c32
• InChI: InChI=1S/C34H23NO3/c1-34(2)24-11-4-5-13-26(24)35-31-21(10-7-15-29(31)38-30-16-8-12-25(34)32(30)35)20-17-18-28-23(19-20)33(36)22-9-3-6-14-27(22)37-28/h3-19H,1-2H3
• InChIKey: PBJLVATUWWNQKV-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 42.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-3-yl)xanthen-9-one?

The IUPAC name of 2-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-3-yl)xanthen-9-one (CID 168812357) is 2-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-3-yl)xanthen-9-one.

What is the SMILES notation for 2-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-3-yl)xanthen-9-one?

The canonical SMILES for 2-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-3-yl)xanthen-9-one is CC1(C)c2ccccc2N2c3c(cccc3-c3ccc4oc5ccccc5c(=O)c4c3)Oc3cccc1c32.

What is the InChIKey of 2-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-3-yl)xanthen-9-one?

The InChIKey is PBJLVATUWWNQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23NO3/c1-34(2)24-11-4-5-13-26(24)35-31-21(10-7-15-29(31)38-30-16-8-12-25(34)32(30)35)20-17-18-28-23(19-20)33(36)22-9-3-6-14-27(22)37-28/h3-19H,1-2H3.

What are the key properties of 2-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-3-yl)xanthen-9-one?

2-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-3-yl)xanthen-9-one has a molecular weight of 493.56 g/mol, XLogP of 8.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-3-yl)xanthen-9-one is sourced from PubChem (CID 168812357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).