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

C19H18FN5O2 — CID 142456105

IUPACmethyl (4aS,6S)-6-azido-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate
SMILESCOC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](N=[N+]=[N-])C2
InChIInChI=1S/C19H18FN5O2/c1-27-18(26)19-9-12-11-22-25(16-6-3-14(20)4-7-16)17(12)8-13(19)2-5-15(10-19)23-24-21/h3-4,6-8,11,15H,2,5,9-10H2,1H3/t15-,19-/m0/s1
InChIKeyLDHWFDUVQSASLO-KXBFYZLASA-N
MW367.38 g/mol
LogP3.97
Rot. Bonds3

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

methyl (4aS,6S)-6-azido-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate (PubChem CID 142456105) has the molecular formula C19H18FN5O2 and a molecular weight of 367.38 g/mol. Its IUPAC name is methyl (4aS,6S)-6-azido-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6S)-6-azido-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate
PubChem CID142456105
Molecular FormulaC19H18FN5O2
Molecular Weight367.38 g/mol
Exact Mass367.14
IUPAC Namemethyl (4aS,6S)-6-azido-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate
SMILESCOC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](N=[N+]=[N-])C2
InChIInChI=1S/C19H18FN5O2/c1-27-18(26)19-9-12-11-22-25(16-6-3-14(20)4-7-16)17(12)8-13(19)2-5-15(10-19)23-24-21/h3-4,6-8,11,15H,2,5,9-10H2,1H3/t15-,19-/m0/s1
InChIKeyLDHWFDUVQSASLO-KXBFYZLASA-N
XLogP3.97
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate
CID 142455753
methyl (4aR)-1-(4-fluorophenyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
CID 86710001
methyl 1-(4-fluorophenyl)-6-(2-methyltriazol-4-yl)sulfinyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
CID 166655585
(4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylic acid
CID 135358342
methyl (4aR)-6-(1-amino-3-methyliminoprop-1-en-2-yl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
CID 163797551
1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane
CID 142455998
methyl 6-[(3,5-difluoro-4-methoxyphenoxy)sulfanyl-methylamino]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate;sulfane
CID 135159948
(4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
CID 58980177
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938
ethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate
CID 142958318
[(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate
CID 142958371
N-cyclopropyl-4-fluoro-N-[1-(4-fluorophenyl)-4a-[5-(trifluoromethyl)-1,3-thiazole-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]benzamide
CID 142455990

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6S)-6-azido-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate?
The IUPAC name of methyl (4aS,6S)-6-azido-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate (CID 142456105) is methyl (4aS,6S)-6-azido-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6S)-6-azido-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate?
The canonical SMILES for methyl (4aS,6S)-6-azido-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate is COC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](N=[N+]=[N-])C2.
What is the InChIKey of methyl (4aS,6S)-6-azido-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate?
The InChIKey is LDHWFDUVQSASLO-KXBFYZLASA-N. The full InChI is InChI=1S/C19H18FN5O2/c1-27-18(26)19-9-12-11-22-25(16-6-3-14(20)4-7-16)17(12)8-13(19)2-5-15(10-19)23-24-21/h3-4,6-8,11,15H,2,5,9-10H2,1H3/t15-,19-/m0/s1.
What are the key properties of methyl (4aS,6S)-6-azido-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate?
methyl (4aS,6S)-6-azido-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6S)-6-azido-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate is sourced from PubChem (CID 142456105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).