6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde

C22H20FN3O — CID 58992889

IUPAC6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)CCCc1ncncc1-2
InChIInChI=1S/C22H20FN3O/c1-13(2)21-18(11-27)20(14-6-8-15(23)9-7-14)16-4-3-5-19-17(22(16)26-21)10-24-12-25-19/h6-13H,3-5H2,1-2H3
InChIKeyQSKRHOWPYWKKSB-UHFFFAOYSA-N
MW361.42 g/mol
LogP4.77
Rot. Bonds3

About 6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde

6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde (PubChem CID 58992889) has the molecular formula C22H20FN3O and a molecular weight of 361.42 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde.

Molecular Properties

Compound Name6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde
PubChem CID58992889
Molecular FormulaC22H20FN3O
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)CCCc1ncncc1-2
InChIInChI=1S/C22H20FN3O/c1-13(2)21-18(11-27)20(14-6-8-15(23)9-7-14)16-4-3-5-19-17(22(16)26-21)10-24-12-25-19/h6-13H,3-5H2,1-2H3
InChIKeyQSKRHOWPYWKKSB-UHFFFAOYSA-N
XLogP4.77
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde with MolForge

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Related Compounds

6-(4-fluorophenyl)-4-propan-2-yl-14-sulfanyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carbaldehyde
CID 89099526
4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-5,6-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde
CID 58992951
4-(4-fluorophenyl)-6-methylsulfonyl-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde
CID 58992877
(3R,5S)-7-[13-carbamoyl-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 91051801
(E,3R,5S)-7-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 58992721
4-(4-fluorophenyl)-8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-1,6-naphthyridine-3-carbaldehyde
CID 89099570
5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-ylpyridine-3-carbaldehyde
CID 21471309
tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-methylsulfonyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 58993151
6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylic acid
CID 67735688
5-[(E,3S,5R)-6-carboxy-3,5-dihydroxyhex-1-enyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carboxylic acid
CID 58993004
5-[(3S,5R)-6-carboxy-3,5-dihydroxyhex-1-enyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carboxylic acid
CID 90717175
dichloromethane;12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carbaldehyde;[12-(4-fluorophenyl)-8-methyl-14-propan-2-yl-3,6,8,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-13-yl]methanol
CID 160998607

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde?
The IUPAC name of 6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde (CID 58992889) is 6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde.
What is the SMILES notation for 6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde?
The canonical SMILES for 6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)CCCc1ncncc1-2.
What is the InChIKey of 6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde?
The InChIKey is QSKRHOWPYWKKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O/c1-13(2)21-18(11-27)20(14-6-8-15(23)9-7-14)16-4-3-5-19-17(22(16)26-21)10-24-12-25-19/h6-13H,3-5H2,1-2H3.
What are the key properties of 6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde?
6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde has a molecular weight of 361.42 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carbaldehyde is sourced from PubChem (CID 58992889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).