8-[4-(3,5-difluorophenyl)phenyl]-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

C37H19F2N3 — CID 90249771

IUPAC8-[4-(3,5-difluorophenyl)phenyl]-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(-c2ccc(-n3c4ccc5ccc6c7c5c4c4c5c(ccc43)ccc(c57)n6-c3ccccn3)cc2)c1
InChIInChI=1S/C37H19F2N3/c38-24-17-23(18-25(39)19-24)20-4-10-26(11-5-20)41-27-12-6-21-8-14-29-36-32(21)34(27)35-28(41)13-7-22-9-15-30(37(36)33(22)35)42(29)31-3-1-2-16-40-31/h1-19H
InChIKeyMCLYPLVIONTLJY-UHFFFAOYSA-N
MW543.58 g/mol
LogP9.84
Rot. Bonds3

About 8-[4-(3,5-difluorophenyl)phenyl]-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-[4-(3,5-difluorophenyl)phenyl]-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 90249771) has the molecular formula C37H19F2N3 and a molecular weight of 543.58 g/mol. Its IUPAC name is 8-[4-(3,5-difluorophenyl)phenyl]-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-[4-(3,5-difluorophenyl)phenyl]-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 CID90249771
Molecular FormulaC37H19F2N3
Molecular Weight543.58 g/mol
Exact Mass543.15
IUPAC Name8-[4-(3,5-difluorophenyl)phenyl]-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(-c2ccc(-n3c4ccc5ccc6c7c5c4c4c5c(ccc43)ccc(c57)n6-c3ccccn3)cc2)c1
InChIInChI=1S/C37H19F2N3/c38-24-17-23(18-25(39)19-24)20-4-10-26(11-5-20)41-27-12-6-21-8-14-29-36-32(21)34(27)35-28(41)13-7-22-9-15-30(37(36)33(22)35)42(29)31-3-1-2-16-40-31/h1-19H
InChIKeyMCLYPLVIONTLJY-UHFFFAOYSA-N
XLogP9.84
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.58
LogP ≤ 59.84
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 8-[4-(3,5-difluorophenyl)phenyl]-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 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 8-[4-(3,5-difluorophenyl)phenyl]-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-[4-(3,5-difluorophenyl)phenyl]-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 90249771) is 8-[4-(3,5-difluorophenyl)phenyl]-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-[4-(3,5-difluorophenyl)phenyl]-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-[4-(3,5-difluorophenyl)phenyl]-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(-c2ccc(-n3c4ccc5ccc6c7c5c4c4c5c(ccc43)ccc(c57)n6-c3ccccn3)cc2)c1.
What is the InChIKey of 8-[4-(3,5-difluorophenyl)phenyl]-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 MCLYPLVIONTLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H19F2N3/c38-24-17-23(18-25(39)19-24)20-4-10-26(11-5-20)41-27-12-6-21-8-14-29-36-32(21)34(27)35-28(41)13-7-22-9-15-30(37(36)33(22)35)42(29)31-3-1-2-16-40-31/h1-19H.
What are the key properties of 8-[4-(3,5-difluorophenyl)phenyl]-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-[4-(3,5-difluorophenyl)phenyl]-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 543.58 g/mol, XLogP of 9.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3,5-difluorophenyl)phenyl]-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 90249771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).