8-(3,5-difluorophenyl)-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene

C31H15F2N3 — CID 90249786

IUPAC8-(3,5-difluorophenyl)-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
SMILESFc1cc(F)cc(-n2c3ccc4ccc5c6c4c3c3c4c(ccc32)ccc(c46)n5-c2ccccn2)c1
InChIInChI=1S/C31H15F2N3/c32-18-13-19(33)15-20(14-18)35-21-8-4-16-6-10-23-30-26(16)28(21)29-22(35)9-5-17-7-11-24(31(30)27(17)29)36(23)25-3-1-2-12-34-25/h1-15H
InChIKeyZAMNAMBUCZFNRO-UHFFFAOYSA-N
MW467.48 g/mol
LogP8.17
Rot. Bonds2

About 8-(3,5-difluorophenyl)-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene

8-(3,5-difluorophenyl)-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene (PubChem CID 90249786) has the molecular formula C31H15F2N3 and a molecular weight of 467.48 g/mol. Its IUPAC name is 8-(3,5-difluorophenyl)-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene.

Molecular Properties

Compound Name8-(3,5-difluorophenyl)-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
PubChem CID90249786
Molecular FormulaC31H15F2N3
Molecular Weight467.48 g/mol
Exact Mass467.12
IUPAC Name8-(3,5-difluorophenyl)-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
SMILESFc1cc(F)cc(-n2c3ccc4ccc5c6c4c3c3c4c(ccc32)ccc(c46)n5-c2ccccn2)c1
InChIInChI=1S/C31H15F2N3/c32-18-13-19(33)15-20(14-18)35-21-8-4-16-6-10-23-30-26(16)28(21)29-22(35)9-5-17-7-11-24(31(30)27(17)29)36(23)25-3-1-2-12-34-25/h1-15H
InChIKeyZAMNAMBUCZFNRO-UHFFFAOYSA-N
XLogP8.17
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-difluorophenyl)-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?
The IUPAC name of 8-(3,5-difluorophenyl)-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene (CID 90249786) is 8-(3,5-difluorophenyl)-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene.
What is the SMILES notation for 8-(3,5-difluorophenyl)-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?
The canonical SMILES for 8-(3,5-difluorophenyl)-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene is Fc1cc(F)cc(-n2c3ccc4ccc5c6c4c3c3c4c(ccc32)ccc(c46)n5-c2ccccn2)c1.
What is the InChIKey of 8-(3,5-difluorophenyl)-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?
The InChIKey is ZAMNAMBUCZFNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H15F2N3/c32-18-13-19(33)15-20(14-18)35-21-8-4-16-6-10-23-30-26(16)28(21)29-22(35)9-5-17-7-11-24(31(30)27(17)29)36(23)25-3-1-2-12-34-25/h1-15H.
What are the key properties of 8-(3,5-difluorophenyl)-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?
8-(3,5-difluorophenyl)-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene has a molecular weight of 467.48 g/mol, XLogP of 8.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-difluorophenyl)-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene is sourced from PubChem (CID 90249786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).