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

C24H22FNOS — CID 89099526

IUPAC6-(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
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)CCCc1ccc(S)cc1-2
InChIInChI=1S/C24H22FNOS/c1-14(2)23-21(13-27)22(16-6-9-17(25)10-7-16)19-5-3-4-15-8-11-18(28)12-20(15)24(19)26-23/h6-14,28H,3-5H2,1-2H3
InChIKeyVITYIBGHISMHGY-UHFFFAOYSA-N
MW391.51 g/mol
LogP6.27
Rot. Bonds3

About 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

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 (PubChem CID 89099526) has the molecular formula C24H22FNOS and a molecular weight of 391.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID89099526
Molecular FormulaC24H22FNOS
Molecular Weight391.51 g/mol
Exact Mass391.14
IUPAC Name6-(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
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)CCCc1ccc(S)cc1-2
InChIInChI=1S/C24H22FNOS/c1-14(2)23-21(13-27)22(16-6-9-17(25)10-7-16)19-5-3-4-15-8-11-18(28)12-20(15)24(19)26-23/h6-14,28H,3-5H2,1-2H3
InChIKeyVITYIBGHISMHGY-UHFFFAOYSA-N
XLogP6.27
TPSA29.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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
4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-5,6-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde
CID 58992951
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
4-(4-fluorophenyl)-6-methylsulfonyl-2-propan-2-yl-5,7-dihydropyrido[3,2-d][2]benzazepine-3-carbaldehyde
CID 58992877
5-(diphenylphosphorylmethyl)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene
CID 21357575
6-(4-fluorophenyl)-5-methyl-N-(2-morpholin-4-ylethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-14-sulfonamide
CID 70917641
4-(4-fluorophenyl)-8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-1,6-naphthyridine-3-carbaldehyde
CID 89099570
3-(4-fluorophenyl)-13-nitro-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde;3-(4-fluorophenyl)-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carbaldehyde;nitric acid
CID 157095703
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
propyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate
CID 59893867
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
tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-[(2-chloroacetyl)amino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 58993053

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)CCCc1ccc(S)cc1-2.
What is the InChIKey of 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?
The InChIKey is VITYIBGHISMHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNOS/c1-14(2)23-21(13-27)22(16-6-9-17(25)10-7-16)19-5-3-4-15-8-11-18(28)12-20(15)24(19)26-23/h6-14,28H,3-5H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 391.51 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89099526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).