6,17-difluoro-12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14(19),15,17,20-decaene

C21H13F2N — CID 58185006

IUPAC6,17-difluoro-12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14(19),15,17,20-decaene
SMILESCn1c2ccc3cc(F)ccc3c2c2ccc3cc(F)ccc3c21
InChIInChI=1S/C21H13F2N/c1-24-19-9-3-12-10-14(22)4-7-16(12)20(19)18-6-2-13-11-15(23)5-8-17(13)21(18)24/h2-11H,1H3
InChIKeyZNFQDMQKBDNXDU-UHFFFAOYSA-N
MW317.34 g/mol
LogP5.92
Rot. Bonds

About 6,17-difluoro-12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14(19),15,17,20-decaene

6,17-difluoro-12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14(19),15,17,20-decaene (PubChem CID 58185006) has the molecular formula C21H13F2N and a molecular weight of 317.34 g/mol. Its IUPAC name is 6,17-difluoro-12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14(19),15,17,20-decaene.

Molecular Properties

Compound Name6,17-difluoro-12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14(19),15,17,20-decaene
PubChem CID58185006
Molecular FormulaC21H13F2N
Molecular Weight317.34 g/mol
Exact Mass317.10
IUPAC Name6,17-difluoro-12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14(19),15,17,20-decaene
SMILESCn1c2ccc3cc(F)ccc3c2c2ccc3cc(F)ccc3c21
InChIInChI=1S/C21H13F2N/c1-24-19-9-3-12-10-14(22)4-7-16(12)20(19)18-6-2-13-11-15(23)5-8-17(13)21(18)24/h2-11H,1H3
InChIKeyZNFQDMQKBDNXDU-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

Analyze 6,17-difluoro-12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14(19),15,17,20-decaene with MolForge

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Related Compounds

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Dibenz(a,c)acridine
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N-Methylcarbazole
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1H-Indole, 3-((4-methyl-1-naphthalenyl)methyl)-1-pentyl-
CID 85879908
7,10-Dimethylbenz(c)acridine
CID 16936

Frequently Asked Questions

What is the IUPAC name of 6,17-difluoro-12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14(19),15,17,20-decaene?
The IUPAC name of 6,17-difluoro-12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14(19),15,17,20-decaene (CID 58185006) is 6,17-difluoro-12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14(19),15,17,20-decaene.
What is the SMILES notation for 6,17-difluoro-12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14(19),15,17,20-decaene?
The canonical SMILES for 6,17-difluoro-12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14(19),15,17,20-decaene is Cn1c2ccc3cc(F)ccc3c2c2ccc3cc(F)ccc3c21.
What is the InChIKey of 6,17-difluoro-12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14(19),15,17,20-decaene?
The InChIKey is ZNFQDMQKBDNXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N/c1-24-19-9-3-12-10-14(22)4-7-16(12)20(19)18-6-2-13-11-15(23)5-8-17(13)21(18)24/h2-11H,1H3.
What are the key properties of 6,17-difluoro-12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14(19),15,17,20-decaene?
6,17-difluoro-12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14(19),15,17,20-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 6,17-difluoro-12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14(19),15,17,20-decaene is sourced from PubChem (CID 58185006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).