22-[7-(3,5-Difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[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

C35H16F2N2S — CID 90250088

IUPAC22-[7-(3,5-difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[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
SMILESC1=CC2=C3C4=C1C=CC5=C4C6=C(S5)C=CC7=C6C3=C(N2C8=CN=C9C=C(C=CC9=C8)C1=CC(=CC(=C1)F)F)C=C7
InChIInChI=1S/C35H16F2N2S/c36-22-11-21(12-23(37)15-22)19-1-2-20-13-24(16-38-25(20)14-19)39-26-7-3-17-5-9-28-34-30(17)32(26)33-27(39)8-4-18-6-10-29(40-28)35(34)31(18)33/h1-16H
InChIKeyXFQQAPJSNOXBSN-UHFFFAOYSA-N
MW534.60 g/mol
LogP10.00
Rot. Bonds2

About 22-[7-(3,5-Difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[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

22-[7-(3,5-Difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[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 90250088) has the molecular formula C35H16F2N2S and a molecular weight of 534.60 g/mol. Its IUPAC name is 22-[7-(3,5-difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[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 Name22-[7-(3,5-Difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[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 CID90250088
Molecular FormulaC35H16F2N2S
Molecular Weight534.60 g/mol
Exact Mass534.10
IUPAC Name22-[7-(3,5-difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[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
SMILESC1=CC2=C3C4=C1C=CC5=C4C6=C(S5)C=CC7=C6C3=C(N2C8=CN=C9C=C(C=CC9=C8)C1=CC(=CC(=C1)F)F)C=C7
InChIInChI=1S/C35H16F2N2S/c36-22-11-21(12-23(37)15-22)19-1-2-20-13-24(16-38-25(20)14-19)39-26-7-3-17-5-9-28-34-30(17)32(26)33-27(39)8-4-18-6-10-29(40-28)35(34)31(18)33/h1-16H
InChIKeyXFQQAPJSNOXBSN-UHFFFAOYSA-N
XLogP10.00
TPSA46.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity954

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 510.00
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 22-[7-(3,5-Difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[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 22-[7-(3,5-Difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[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 90250088) is 22-[7-(3,5-difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[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 22-[7-(3,5-Difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[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 22-[7-(3,5-Difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[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 C1=CC2=C3C4=C1C=CC5=C4C6=C(S5)C=CC7=C6C3=C(N2C8=CN=C9C=C(C=CC9=C8)C1=CC(=CC(=C1)F)F)C=C7.
What is the InChIKey of 22-[7-(3,5-Difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[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 XFQQAPJSNOXBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H16F2N2S/c36-22-11-21(12-23(37)15-22)19-1-2-20-13-24(16-38-25(20)14-19)39-26-7-3-17-5-9-28-34-30(17)32(26)33-27(39)8-4-18-6-10-29(40-28)35(34)31(18)33/h1-16H.
What are the key properties of 22-[7-(3,5-Difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[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?
22-[7-(3,5-Difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[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 534.60 g/mol, XLogP of 10.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[7-(3,5-Difluorophenyl)quinolin-3-yl]-8-thia-22-azaheptacyclo[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 90250088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).