4,18-difluoro-21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene

C21H13F2N — CID 166446600

IUPAC4,18-difluoro-21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
SMILESCn1c2cc(F)ccc2c2c3ccccc3c3ccc(F)cc3c21
InChIInChI=1S/C21H13F2N/c1-24-19-11-13(23)7-9-17(19)20-16-5-3-2-4-14(16)15-8-6-12(22)10-18(15)21(20)24/h2-11H,1H3
InChIKeyNAHUUXMQPFWNBK-UHFFFAOYSA-N
MW317.34 g/mol
LogP5.92
Rot. Bonds

About 4,18-difluoro-21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene

4,18-difluoro-21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene (PubChem CID 166446600) has the molecular formula C21H13F2N and a molecular weight of 317.34 g/mol. Its IUPAC name is 4,18-difluoro-21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name4,18-difluoro-21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
PubChem CID166446600
Molecular FormulaC21H13F2N
Molecular Weight317.34 g/mol
Exact Mass317.10
IUPAC Name4,18-difluoro-21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
SMILESCn1c2cc(F)ccc2c2c3ccccc3c3ccc(F)cc3c21
InChIInChI=1S/C21H13F2N/c1-24-19-11-13(23)7-9-17(19)20-16-5-3-2-4-14(16)15-8-6-12(22)10-18(15)21(20)24/h2-11H,1H3
InChIKeyNAHUUXMQPFWNBK-UHFFFAOYSA-N
XLogP5.92
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.34
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,18-difluoro-21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,18-difluoro-21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene?
The IUPAC name of 4,18-difluoro-21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene (CID 166446600) is 4,18-difluoro-21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 4,18-difluoro-21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 4,18-difluoro-21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene is Cn1c2cc(F)ccc2c2c3ccccc3c3ccc(F)cc3c21.
What is the InChIKey of 4,18-difluoro-21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene?
The InChIKey is NAHUUXMQPFWNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N/c1-24-19-11-13(23)7-9-17(19)20-16-5-3-2-4-14(16)15-8-6-12(22)10-18(15)21(20)24/h2-11H,1H3.
What are the key properties of 4,18-difluoro-21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene?
4,18-difluoro-21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene has a molecular weight of 317.34 g/mol, XLogP of 5.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18-difluoro-21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 166446600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).