(4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole

C19H20FN5 — CID 58980177

IUPAC(4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CN=[N+]=[N-]
InChIInChI=1S/C19H20FN5/c1-19-10-13-11-23-25(17-7-5-16(20)6-8-17)18(13)9-14(19)3-2-4-15(19)12-22-24-21/h5-9,11,15H,2-4,10,12H2,1H3/t15-,19+/m1/s1
InChIKeyTXHZDGNCZHJORM-BEFAXECRSA-N
MW337.40 g/mol
LogP5.07
Rot. Bonds3

About (4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole

(4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole (PubChem CID 58980177) has the molecular formula C19H20FN5 and a molecular weight of 337.40 g/mol. Its IUPAC name is (4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole.

Molecular Properties

Compound Name(4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
PubChem CID58980177
Molecular FormulaC19H20FN5
Molecular Weight337.40 g/mol
Exact Mass337.17
IUPAC Name(4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CN=[N+]=[N-]
InChIInChI=1S/C19H20FN5/c1-19-10-13-11-23-25(17-7-5-16(20)6-8-17)18(13)9-14(19)3-2-4-15(19)12-22-24-21/h5-9,11,15H,2-4,10,12H2,1H3/t15-,19+/m1/s1
InChIKeyTXHZDGNCZHJORM-BEFAXECRSA-N
XLogP5.07
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.40
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}

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Related Compounds

(1R)-2-[(5R)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819570
2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819633
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938
ethane;1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carbaldehyde
CID 142819397
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide
CID 58980174
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 89326790
[(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate
CID 142958371
(3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile
CID 164619729
ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 142819479
N-[[(4aR)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7,8,9-hexahydrocyclohepta[f]indazol-5-yl]methyl]pent-4-enamide;sulfane
CID 142819400
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 58242824
(3aR,4'aS,7aR)-1'-(4-fluorophenyl)-4'a-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,4'aS,7aR)-1'-(4-fluorophenyl)-4'a-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,4'aS,6aR)-1'-(4-fluorophenyl)-4'a-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,6aR)-1'-(4-fluorophenyl)-4'a-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 160972508

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole?
The IUPAC name of (4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole (CID 58980177) is (4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole.
What is the SMILES notation for (4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole?
The canonical SMILES for (4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CN=[N+]=[N-].
What is the InChIKey of (4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole?
The InChIKey is TXHZDGNCZHJORM-BEFAXECRSA-N. The full InChI is InChI=1S/C19H20FN5/c1-19-10-13-11-23-25(17-7-5-16(20)6-8-17)18(13)9-14(19)3-2-4-15(19)12-22-24-21/h5-9,11,15H,2-4,10,12H2,1H3/t15-,19+/m1/s1.
What are the key properties of (4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole?
(4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole has a molecular weight of 337.40 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole is sourced from PubChem (CID 58980177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).