2-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetaldehyde

C17H14FN3O — CID 140531747

IUPAC2-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetaldehyde
SMILES[N-]=[N+]=N[C@H]1c2cc(F)ccc2Cc2ccccc2[C@H]1CC=O
InChIInChI=1S/C17H14FN3O/c18-13-6-5-12-9-11-3-1-2-4-14(11)15(7-8-22)17(20-21-19)16(12)10-13/h1-6,8,10,15,17H,7,9H2/t15-,17-/m1/s1
InChIKeyKODYGBWHRMPPIB-NVXWUHKLSA-N
MW295.32 g/mol
LogP4.45
Rot. Bonds3

About 2-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetaldehyde

2-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetaldehyde (PubChem CID 140531747) has the molecular formula C17H14FN3O and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetaldehyde.

Molecular Properties

Compound Name2-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetaldehyde
PubChem CID140531747
Molecular FormulaC17H14FN3O
Molecular Weight295.32 g/mol
Exact Mass295.11
IUPAC Name2-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetaldehyde
SMILES[N-]=[N+]=N[C@H]1c2cc(F)ccc2Cc2ccccc2[C@H]1CC=O
InChIInChI=1S/C17H14FN3O/c18-13-6-5-12-9-11-3-1-2-4-14(11)15(7-8-22)17(20-21-19)16(12)10-13/h1-6,8,10,15,17H,7,9H2/t15-,17-/m1/s1
InChIKeyKODYGBWHRMPPIB-NVXWUHKLSA-N
XLogP4.45
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetaldehyde with MolForge

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Related Compounds

(2S)-1-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol
CID 160679533
[(2R)-1-azido-3-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]propan-2-yl] methanesulfonate
CID 140531744
1-(13-fluoro-10-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-ol
CID 23597668
[10-(3-aminopropyl)-6-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl] acetate
CID 143335863
(2R,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene
CID 142248840
(2S,7R)-18-fluoro-3-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-one
CID 11289044
(1R,2R)-1-azido-2-iodo-2,3-dihydro-1H-indene
CID 100942172
[(2S,4S,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methanol
CID 101166384
[(2S,4S,6S)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methanol
CID 10125435
(2S,4S,6R)-4-ethyl-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene;(2R,4S,6S)-4-ethyl-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene;(2S,4R,6R)-4-ethyl-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene;(2R)-1-[(9R,10S)-13-fluoro-10-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol;(2S)-1-[(9R,10S)-13-fluoro-10-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol;(2R)-1-[(9S,10R)-13-fluoro-10-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol;(2S)-1-[(9S,10R)-13-fluoro-10-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol
CID 158021896
[(2S,4R,7R)-18-fluoro-3-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-4-yl]methanol
CID 59465324
(2R,9R)-6-fluoro-9-prop-2-enyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol
CID 91580718

Frequently Asked Questions

What is the IUPAC name of 2-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetaldehyde?
The IUPAC name of 2-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetaldehyde (CID 140531747) is 2-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetaldehyde.
What is the SMILES notation for 2-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetaldehyde?
The canonical SMILES for 2-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetaldehyde is [N-]=[N+]=N[C@H]1c2cc(F)ccc2Cc2ccccc2[C@H]1CC=O.
What is the InChIKey of 2-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetaldehyde?
The InChIKey is KODYGBWHRMPPIB-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H14FN3O/c18-13-6-5-12-9-11-3-1-2-4-14(11)15(7-8-22)17(20-21-19)16(12)10-13/h1-6,8,10,15,17H,7,9H2/t15-,17-/m1/s1.
What are the key properties of 2-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetaldehyde?
2-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetaldehyde has a molecular weight of 295.32 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetaldehyde is sourced from PubChem (CID 140531747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).