5-fluoro-7-azahexacyclo[16.3.1.116,20.02,15.03,12.06,11]tricosa-2(15),3,5,7,9,11,13-heptaene

C22H20FN — CID 134249758

IUPAC5-fluoro-7-azahexacyclo[16.3.1.116,20.02,15.03,12.06,11]tricosa-2(15),3,5,7,9,11,13-heptaene
SMILESFc1cc2c3c(ccc2c2cccnc12)C1CC2CC(C1)CC3C2
InChIInChI=1S/C22H20FN/c23-20-11-19-17(18-2-1-5-24-22(18)20)4-3-16-14-7-12-6-13(8-14)10-15(9-12)21(16)19/h1-5,11-15H,6-10H2
InChIKeyLOXHUHOCSJREMS-UHFFFAOYSA-N
MW317.41 g/mol
LogP5.92
Rot. Bonds

About 5-fluoro-7-azahexacyclo[16.3.1.116,20.02,15.03,12.06,11]tricosa-2(15),3,5,7,9,11,13-heptaene

5-fluoro-7-azahexacyclo[16.3.1.116,20.02,15.03,12.06,11]tricosa-2(15),3,5,7,9,11,13-heptaene (PubChem CID 134249758) has the molecular formula C22H20FN and a molecular weight of 317.41 g/mol. Its IUPAC name is 5-fluoro-7-azahexacyclo[16.3.1.116,20.02,15.03,12.06,11]tricosa-2(15),3,5,7,9,11,13-heptaene.

Molecular Properties

Compound Name5-fluoro-7-azahexacyclo[16.3.1.116,20.02,15.03,12.06,11]tricosa-2(15),3,5,7,9,11,13-heptaene
PubChem CID134249758
Molecular FormulaC22H20FN
Molecular Weight317.41 g/mol
Exact Mass317.16
IUPAC Name5-fluoro-7-azahexacyclo[16.3.1.116,20.02,15.03,12.06,11]tricosa-2(15),3,5,7,9,11,13-heptaene
SMILESFc1cc2c3c(ccc2c2cccnc12)C1CC2CC(C1)CC3C2
InChIInChI=1S/C22H20FN/c23-20-11-19-17(18-2-1-5-24-22(18)20)4-3-16-14-7-12-6-13(8-14)10-15(9-12)21(16)19/h1-5,11-15H,6-10H2
InChIKeyLOXHUHOCSJREMS-UHFFFAOYSA-N
XLogP5.92
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.41
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'}

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Related Compounds

5-methyl-7-azahexacyclo[16.3.1.116,20.02,15.03,12.06,11]tricosa-2(15),3(12),4,6(11),7,9,13-heptaene
CID 134249762
5-cyclohexyl-8-fluoroquinoline
CID 175210873
10-azahexacyclo[15.3.1.115,19.02,14.03,11.04,9]docosa-2(14),3(11),4,6,8,12-hexaene
CID 134249761
(8-fluoro-6-methylquinolin-5-yl)phosphane
CID 177146044
6,10-dimethyl-3-azaheptacyclo[17.6.2.18,12.02,14.05,13.016,26.023,27]octacosa-1(26),2,4,13,15,17,19(27),20,22,24-decaene
CID 134249860
15-chlorohexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12(17),13,15-octaene
CID 167008801
4-(4-ethylcyclohexyl)-8-fluoroquinoline
CID 155416400
5-bromo-8-(5-methylpyrrolidin-3-yl)quinoline
CID 112618555
5-[3-(9-methyl-8,9-dihydropyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole
CID 143647877
8-fluoro-N-(5-methylpiperidin-3-yl)quinolin-5-amine;hydrochloride
CID 129251175
8-chloro-5-fluoroquinoline
CID 53435993
10-chlorophenanthro[9,10-b]pyrazine
CID 121296750

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-azahexacyclo[16.3.1.116,20.02,15.03,12.06,11]tricosa-2(15),3,5,7,9,11,13-heptaene?
The IUPAC name of 5-fluoro-7-azahexacyclo[16.3.1.116,20.02,15.03,12.06,11]tricosa-2(15),3,5,7,9,11,13-heptaene (CID 134249758) is 5-fluoro-7-azahexacyclo[16.3.1.116,20.02,15.03,12.06,11]tricosa-2(15),3,5,7,9,11,13-heptaene.
What is the SMILES notation for 5-fluoro-7-azahexacyclo[16.3.1.116,20.02,15.03,12.06,11]tricosa-2(15),3,5,7,9,11,13-heptaene?
The canonical SMILES for 5-fluoro-7-azahexacyclo[16.3.1.116,20.02,15.03,12.06,11]tricosa-2(15),3,5,7,9,11,13-heptaene is Fc1cc2c3c(ccc2c2cccnc12)C1CC2CC(C1)CC3C2.
What is the InChIKey of 5-fluoro-7-azahexacyclo[16.3.1.116,20.02,15.03,12.06,11]tricosa-2(15),3,5,7,9,11,13-heptaene?
The InChIKey is LOXHUHOCSJREMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN/c23-20-11-19-17(18-2-1-5-24-22(18)20)4-3-16-14-7-12-6-13(8-14)10-15(9-12)21(16)19/h1-5,11-15H,6-10H2.
What are the key properties of 5-fluoro-7-azahexacyclo[16.3.1.116,20.02,15.03,12.06,11]tricosa-2(15),3,5,7,9,11,13-heptaene?
5-fluoro-7-azahexacyclo[16.3.1.116,20.02,15.03,12.06,11]tricosa-2(15),3,5,7,9,11,13-heptaene has a molecular weight of 317.41 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 5-fluoro-7-azahexacyclo[16.3.1.116,20.02,15.03,12.06,11]tricosa-2(15),3,5,7,9,11,13-heptaene is sourced from PubChem (CID 134249758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).