8,21-difluoro-26-(4-methylphenyl)-13-oxa-5,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene

C29H15F2NOS2 — CID 58340028

IUPAC8,21-difluoro-26-(4-methylphenyl)-13-oxa-5,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
SMILESCc1ccc(-n2c3cc4c(cc3c3sc5cc(F)ccc5c32)oc2c3ccc(F)cc3sc42)cc1
InChIInChI=1S/C29H15F2NOS2/c1-14-2-6-17(7-3-14)32-22-12-21-23(33-27-19-9-5-16(31)11-25(19)35-29(21)27)13-20(22)28-26(32)18-8-4-15(30)10-24(18)34-28/h2-13H,1H3
InChIKeyAXKQZCHIDCAFCK-UHFFFAOYSA-N
MW495.58 g/mol
LogP9.70
Rot. Bonds1

About 8,21-difluoro-26-(4-methylphenyl)-13-oxa-5,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene

8,21-difluoro-26-(4-methylphenyl)-13-oxa-5,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene (PubChem CID 58340028) has the molecular formula C29H15F2NOS2 and a molecular weight of 495.58 g/mol. Its IUPAC name is 8,21-difluoro-26-(4-methylphenyl)-13-oxa-5,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene.

Molecular Properties

Compound Name8,21-difluoro-26-(4-methylphenyl)-13-oxa-5,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
PubChem CID58340028
Molecular FormulaC29H15F2NOS2
Molecular Weight495.58 g/mol
Exact Mass495.06
IUPAC Name8,21-difluoro-26-(4-methylphenyl)-13-oxa-5,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
SMILESCc1ccc(-n2c3cc4c(cc3c3sc5cc(F)ccc5c32)oc2c3ccc(F)cc3sc42)cc1
InChIInChI=1S/C29H15F2NOS2/c1-14-2-6-17(7-3-14)32-22-12-21-23(33-27-19-9-5-16(31)11-25(19)35-29(21)27)13-20(22)28-26(32)18-8-4-15(30)10-24(18)34-28/h2-13H,1H3
InChIKeyAXKQZCHIDCAFCK-UHFFFAOYSA-N
XLogP9.70
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,21-difluoro-26-(4-methylphenyl)-13-oxa-5,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene 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 8,21-difluoro-26-(4-methylphenyl)-13-oxa-5,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?
The IUPAC name of 8,21-difluoro-26-(4-methylphenyl)-13-oxa-5,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene (CID 58340028) is 8,21-difluoro-26-(4-methylphenyl)-13-oxa-5,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene.
What is the SMILES notation for 8,21-difluoro-26-(4-methylphenyl)-13-oxa-5,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?
The canonical SMILES for 8,21-difluoro-26-(4-methylphenyl)-13-oxa-5,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene is Cc1ccc(-n2c3cc4c(cc3c3sc5cc(F)ccc5c32)oc2c3ccc(F)cc3sc42)cc1.
What is the InChIKey of 8,21-difluoro-26-(4-methylphenyl)-13-oxa-5,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?
The InChIKey is AXKQZCHIDCAFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15F2NOS2/c1-14-2-6-17(7-3-14)32-22-12-21-23(33-27-19-9-5-16(31)11-25(19)35-29(21)27)13-20(22)28-26(32)18-8-4-15(30)10-24(18)34-28/h2-13H,1H3.
What are the key properties of 8,21-difluoro-26-(4-methylphenyl)-13-oxa-5,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?
8,21-difluoro-26-(4-methylphenyl)-13-oxa-5,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene has a molecular weight of 495.58 g/mol, XLogP of 9.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,21-difluoro-26-(4-methylphenyl)-13-oxa-5,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene is sourced from PubChem (CID 58340028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).