14-[4-(2,4,6-trifluorophenyl)phenyl]-3-oxa-15,18-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

C30H15F3N2O — CID 146319302

IUPAC14-[4-(2,4,6-trifluorophenyl)phenyl]-3-oxa-15,18-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
SMILESFc1cc(F)c(-c2ccc(-c3nc4cnccc4c4c3ccc3c5ccccc5oc34)cc2)c(F)c1
InChIInChI=1S/C30H15F3N2O/c31-18-13-23(32)27(24(33)14-18)16-5-7-17(8-6-16)29-22-10-9-20-19-3-1-2-4-26(19)36-30(20)28(22)21-11-12-34-15-25(21)35-29/h1-15H
InChIKeyDJXOVQNOTAIFPK-UHFFFAOYSA-N
MW476.46 g/mol
LogP8.43
Rot. Bonds2

About 14-[4-(2,4,6-trifluorophenyl)phenyl]-3-oxa-15,18-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

14-[4-(2,4,6-trifluorophenyl)phenyl]-3-oxa-15,18-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (PubChem CID 146319302) has the molecular formula C30H15F3N2O and a molecular weight of 476.46 g/mol. Its IUPAC name is 14-[4-(2,4,6-trifluorophenyl)phenyl]-3-oxa-15,18-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.

Molecular Properties

Compound Name14-[4-(2,4,6-trifluorophenyl)phenyl]-3-oxa-15,18-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
PubChem CID146319302
Molecular FormulaC30H15F3N2O
Molecular Weight476.46 g/mol
Exact Mass476.11
IUPAC Name14-[4-(2,4,6-trifluorophenyl)phenyl]-3-oxa-15,18-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
SMILESFc1cc(F)c(-c2ccc(-c3nc4cnccc4c4c3ccc3c5ccccc5oc34)cc2)c(F)c1
InChIInChI=1S/C30H15F3N2O/c31-18-13-23(32)27(24(33)14-18)16-5-7-17(8-6-16)29-22-10-9-20-19-3-1-2-4-26(19)36-30(20)28(22)21-11-12-34-15-25(21)35-29/h1-15H
InChIKeyDJXOVQNOTAIFPK-UHFFFAOYSA-N
XLogP8.43
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-[4-(2,4,6-trifluorophenyl)phenyl]-3-oxa-15,18-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The IUPAC name of 14-[4-(2,4,6-trifluorophenyl)phenyl]-3-oxa-15,18-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (CID 146319302) is 14-[4-(2,4,6-trifluorophenyl)phenyl]-3-oxa-15,18-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.
What is the SMILES notation for 14-[4-(2,4,6-trifluorophenyl)phenyl]-3-oxa-15,18-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The canonical SMILES for 14-[4-(2,4,6-trifluorophenyl)phenyl]-3-oxa-15,18-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is Fc1cc(F)c(-c2ccc(-c3nc4cnccc4c4c3ccc3c5ccccc5oc34)cc2)c(F)c1.
What is the InChIKey of 14-[4-(2,4,6-trifluorophenyl)phenyl]-3-oxa-15,18-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The InChIKey is DJXOVQNOTAIFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15F3N2O/c31-18-13-23(32)27(24(33)14-18)16-5-7-17(8-6-16)29-22-10-9-20-19-3-1-2-4-26(19)36-30(20)28(22)21-11-12-34-15-25(21)35-29/h1-15H.
What are the key properties of 14-[4-(2,4,6-trifluorophenyl)phenyl]-3-oxa-15,18-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
14-[4-(2,4,6-trifluorophenyl)phenyl]-3-oxa-15,18-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene has a molecular weight of 476.46 g/mol, XLogP of 8.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-(2,4,6-trifluorophenyl)phenyl]-3-oxa-15,18-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is sourced from PubChem (CID 146319302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).