8-[7-(3,5-difluorophenyl)quinolin-3-yl]-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

C40H20F2N4 — CID 90250075

IUPAC8-[7-(3,5-difluorophenyl)quinolin-3-yl]-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(-c2ccc3cc(-n4c5ccc6ccc7c8c6c5c5c6c(ccc54)ccc(c68)n7-c4ccccn4)cnc3c2)c1
InChIInChI=1S/C40H20F2N4/c41-26-15-25(16-27(42)19-26)23-4-5-24-17-28(20-44-29(24)18-23)45-30-10-6-21-8-12-32-39-35(21)37(30)38-31(45)11-7-22-9-13-33(40(39)36(22)38)46(32)34-3-1-2-14-43-34/h1-20H
InChIKeyVIMJJKOFTNXTGG-UHFFFAOYSA-N
MW594.62 g/mol
LogP10.39
Rot. Bonds3

About 8-[7-(3,5-difluorophenyl)quinolin-3-yl]-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-[7-(3,5-difluorophenyl)quinolin-3-yl]-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 90250075) has the molecular formula C40H20F2N4 and a molecular weight of 594.62 g/mol. Its IUPAC name is 8-[7-(3,5-difluorophenyl)quinolin-3-yl]-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-[7-(3,5-difluorophenyl)quinolin-3-yl]-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 CID90250075
Molecular FormulaC40H20F2N4
Molecular Weight594.62 g/mol
Exact Mass594.17
IUPAC Name8-[7-(3,5-difluorophenyl)quinolin-3-yl]-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(-c2ccc3cc(-n4c5ccc6ccc7c8c6c5c5c6c(ccc54)ccc(c68)n7-c4ccccn4)cnc3c2)c1
InChIInChI=1S/C40H20F2N4/c41-26-15-25(16-27(42)19-26)23-4-5-24-17-28(20-44-29(24)18-23)45-30-10-6-21-8-12-32-39-35(21)37(30)38-31(45)11-7-22-9-13-33(40(39)36(22)38)46(32)34-3-1-2-14-43-34/h1-20H
InChIKeyVIMJJKOFTNXTGG-UHFFFAOYSA-N
XLogP10.39
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.62
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[7-(3,5-difluorophenyl)quinolin-3-yl]-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-[7-(3,5-difluorophenyl)quinolin-3-yl]-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 90250075) is 8-[7-(3,5-difluorophenyl)quinolin-3-yl]-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-[7-(3,5-difluorophenyl)quinolin-3-yl]-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-[7-(3,5-difluorophenyl)quinolin-3-yl]-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(-c2ccc3cc(-n4c5ccc6ccc7c8c6c5c5c6c(ccc54)ccc(c68)n7-c4ccccn4)cnc3c2)c1.
What is the InChIKey of 8-[7-(3,5-difluorophenyl)quinolin-3-yl]-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 VIMJJKOFTNXTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20F2N4/c41-26-15-25(16-27(42)19-26)23-4-5-24-17-28(20-44-29(24)18-23)45-30-10-6-21-8-12-32-39-35(21)37(30)38-31(45)11-7-22-9-13-33(40(39)36(22)38)46(32)34-3-1-2-14-43-34/h1-20H.
What are the key properties of 8-[7-(3,5-difluorophenyl)quinolin-3-yl]-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-[7-(3,5-difluorophenyl)quinolin-3-yl]-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 594.62 g/mol, XLogP of 10.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-(3,5-difluorophenyl)quinolin-3-yl]-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 90250075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).