(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde;[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol;tungsten;vanadium

C38H36F2N4O2VW — CID 160874010

IUPAC(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde;[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol;tungsten;vanadium
SMILESC[C@]1(C=O)CCCc2cc3c(cnn3-c3ccc(F)cc3)cc21.C[C@]1(CO)CCCc2cc3c(cnn3-c3ccc(F)cc3)cc21.[V].[W]
InChIInChI=1S/C19H19FN2O.C19H17FN2O.V.W/c2*1-19(12-23)8-2-3-13-10-18-14(9-17(13)19)11-21-22(18)16-6-4-15(20)5-7-16;;/h4-7,9-11,23H,2-3,8,12H2,1H3;4-7,9-12H,2-3,8H2,1H3;;/t2*19-;;/m11../s1
InChIKeySMDGDKASDSXFMQ-HCUKNYMBSA-N
MW853.51 g/mol
LogP7.70
Rot. Bonds4

About (5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde;[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol;tungsten;vanadium

(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde;[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol;tungsten;vanadium (PubChem CID 160874010) has the molecular formula C38H36F2N4O2VW and a molecular weight of 853.51 g/mol. Its IUPAC name is (5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde;[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol;tungsten;vanadium.

Molecular Properties

Compound Name(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde;[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol;tungsten;vanadium
PubChem CID160874010
Molecular FormulaC38H36F2N4O2VW
Molecular Weight853.51 g/mol
Exact Mass853.18
IUPAC Name(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde;[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol;tungsten;vanadium
SMILESC[C@]1(C=O)CCCc2cc3c(cnn3-c3ccc(F)cc3)cc21.C[C@]1(CO)CCCc2cc3c(cnn3-c3ccc(F)cc3)cc21.[V].[W]
InChIInChI=1S/C19H19FN2O.C19H17FN2O.V.W/c2*1-19(12-23)8-2-3-13-10-18-14(9-17(13)19)11-21-22(18)16-6-4-15(20)5-7-16;;/h4-7,9-11,23H,2-3,8,12H2,1H3;4-7,9-12H,2-3,8H2,1H3;;/t2*19-;;/m11../s1
InChIKeySMDGDKASDSXFMQ-HCUKNYMBSA-N
XLogP7.70
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.51
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid
CID 160870047
14-(4-fluorophenyl)-5-hydroxy-2-(hydroxymethyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-7-carbonitrile
CID 123784859
(S)-1-benzothiophen-3-yl-[(5R)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol
CID 58980251
(S)-1-benzothiophen-3-yl-[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol
CID 58980209
1-(4-fluorophenyl)-5,7,8,9-tetrahydrocyclohepta[f]indazol-6-one
CID 86722325
(2R,7S)-4-benzylidene-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-one
CID 123306815
(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
CID 74221112
(2R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),5,12,15,17-pentaene
CID 86722406
ethane;14-(4-fluorophenyl)-2-(pyridin-2-ylmethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),6,12,15,17-pentaen-5-one
CID 144586488
(2S,5R,7S)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one
CID 86722414
(2R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene
CID 144586464
(2R,5S,7R)-5-(ethoxymethyl)-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
CID 74221173

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde;[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol;tungsten;vanadium?
The IUPAC name of (5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde;[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol;tungsten;vanadium (CID 160874010) is (5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde;[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol;tungsten;vanadium.
What is the SMILES notation for (5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde;[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol;tungsten;vanadium?
The canonical SMILES for (5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde;[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol;tungsten;vanadium is C[C@]1(C=O)CCCc2cc3c(cnn3-c3ccc(F)cc3)cc21.C[C@]1(CO)CCCc2cc3c(cnn3-c3ccc(F)cc3)cc21.[V].[W].
What is the InChIKey of (5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde;[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol;tungsten;vanadium?
The InChIKey is SMDGDKASDSXFMQ-HCUKNYMBSA-N. The full InChI is InChI=1S/C19H19FN2O.C19H17FN2O.V.W/c2*1-19(12-23)8-2-3-13-10-18-14(9-17(13)19)11-21-22(18)16-6-4-15(20)5-7-16;;/h4-7,9-11,23H,2-3,8,12H2,1H3;4-7,9-12H,2-3,8H2,1H3;;/t2*19-;;/m11../s1.
What are the key properties of (5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde;[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol;tungsten;vanadium?
(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde;[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol;tungsten;vanadium has a molecular weight of 853.51 g/mol, XLogP of 7.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazole-5-carbaldehyde;[(5S)-1-(4-fluorophenyl)-5-methyl-7,8-dihydro-6H-benzo[f]indazol-5-yl]methanol;tungsten;vanadium is sourced from PubChem (CID 160874010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).