22-[6-(3,5-difluorophenyl)-3-pyridinyl]-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

C31H14F2N2S — CID 90250090

IUPAC22-[6-(3,5-difluorophenyl)-3-pyridinyl]-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
SMILESFc1cc(F)cc(-c2ccc(-n3c4ccc5ccc6sc7ccc8ccc3c3c8c7c6c5c34)cn2)c1
InChIInChI=1S/C31H14F2N2S/c32-18-11-17(12-19(33)13-18)21-6-5-20(14-34-21)35-22-7-1-15-3-9-24-30-26(15)28(22)29-23(35)8-2-16-4-10-25(36-24)31(30)27(16)29/h1-14H
InChIKeyIPDJQAYVKHWZBO-UHFFFAOYSA-N
MW484.53 g/mol
LogP9.11
Rot. Bonds2

About 22-[6-(3,5-difluorophenyl)-3-pyridinyl]-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-[6-(3,5-difluorophenyl)-3-pyridinyl]-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 90250090) has the molecular formula C31H14F2N2S and a molecular weight of 484.53 g/mol. Its IUPAC name is 22-[6-(3,5-difluorophenyl)-3-pyridinyl]-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-[6-(3,5-difluorophenyl)-3-pyridinyl]-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 CID90250090
Molecular FormulaC31H14F2N2S
Molecular Weight484.53 g/mol
Exact Mass484.08
IUPAC Name22-[6-(3,5-difluorophenyl)-3-pyridinyl]-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
SMILESFc1cc(F)cc(-c2ccc(-n3c4ccc5ccc6sc7ccc8ccc3c3c8c7c6c5c34)cn2)c1
InChIInChI=1S/C31H14F2N2S/c32-18-11-17(12-19(33)13-18)21-6-5-20(14-34-21)35-22-7-1-15-3-9-24-30-26(15)28(22)29-23(35)8-2-16-4-10-25(36-24)31(30)27(16)29/h1-14H
InChIKeyIPDJQAYVKHWZBO-UHFFFAOYSA-N
XLogP9.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 59.11
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'}

Analyze 22-[6-(3,5-difluorophenyl)-3-pyridinyl]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 22-[6-(3,5-difluorophenyl)-3-pyridinyl]-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-[6-(3,5-difluorophenyl)-3-pyridinyl]-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 90250090) is 22-[6-(3,5-difluorophenyl)-3-pyridinyl]-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-[6-(3,5-difluorophenyl)-3-pyridinyl]-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-[6-(3,5-difluorophenyl)-3-pyridinyl]-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 Fc1cc(F)cc(-c2ccc(-n3c4ccc5ccc6sc7ccc8ccc3c3c8c7c6c5c34)cn2)c1.
What is the InChIKey of 22-[6-(3,5-difluorophenyl)-3-pyridinyl]-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 IPDJQAYVKHWZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H14F2N2S/c32-18-11-17(12-19(33)13-18)21-6-5-20(14-34-21)35-22-7-1-15-3-9-24-30-26(15)28(22)29-23(35)8-2-16-4-10-25(36-24)31(30)27(16)29/h1-14H.
What are the key properties of 22-[6-(3,5-difluorophenyl)-3-pyridinyl]-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-[6-(3,5-difluorophenyl)-3-pyridinyl]-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 484.53 g/mol, XLogP of 9.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[6-(3,5-difluorophenyl)-3-pyridinyl]-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 90250090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).