1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole;3-hydroxypropyl(methyl)carbamic acid

C23H30FN3O3 — CID 142958455

IUPAC1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole;3-hydroxypropyl(methyl)carbamic acid
SMILESCC12CCCCC1=Cc1c(cnn1-c1ccc(F)cc1)C2.CN(CCCO)C(=O)O
InChIInChI=1S/C18H19FN2.C5H11NO3/c1-18-9-3-2-4-14(18)10-17-13(11-18)12-20-21(17)16-7-5-15(19)6-8-16;1-6(5(8)9)3-2-4-7/h5-8,10,12H,2-4,9,11H2,1H3;7H,2-4H2,1H3,(H,8,9)
InChIKeyDNUFJCUNLRLAND-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.51
Rot. Bonds4

About 1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole;3-hydroxypropyl(methyl)carbamic acid

1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole;3-hydroxypropyl(methyl)carbamic acid (PubChem CID 142958455) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole;3-hydroxypropyl(methyl)carbamic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole;3-hydroxypropyl(methyl)carbamic acid
PubChem CID142958455
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole;3-hydroxypropyl(methyl)carbamic acid
SMILESCC12CCCCC1=Cc1c(cnn1-c1ccc(F)cc1)C2.CN(CCCO)C(=O)O
InChIInChI=1S/C18H19FN2.C5H11NO3/c1-18-9-3-2-4-14(18)10-17-13(11-18)12-20-21(17)16-7-5-15(19)6-8-16;1-6(5(8)9)3-2-4-7/h5-8,10,12H,2-4,9,11H2,1H3;7H,2-4H2,1H3,(H,8,9)
InChIKeyDNUFJCUNLRLAND-UHFFFAOYSA-N
XLogP4.51
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline
CID 143108757
(4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one
CID 58980267
(4aR)-1-(4-fluorophenyl)-4a-methylspiro[6,7-dihydro-4H-cyclopenta[f]indazole-5,1'-cyclopentane]
CID 58713709
[(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate
CID 142958371
(4aS)-6-benzyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 58333317
6-benzyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 67096931
(4aS)-1-(4-fluorophenyl)-4a-methyl-6-piperidin-1-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11561027
[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol
CID 67475182
ethane;1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carbaldehyde
CID 142819397
(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-phenylethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 163638478
(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

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole;3-hydroxypropyl(methyl)carbamic acid?
The IUPAC name of 1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole;3-hydroxypropyl(methyl)carbamic acid (CID 142958455) is 1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole;3-hydroxypropyl(methyl)carbamic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole;3-hydroxypropyl(methyl)carbamic acid?
The canonical SMILES for 1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole;3-hydroxypropyl(methyl)carbamic acid is CC12CCCCC1=Cc1c(cnn1-c1ccc(F)cc1)C2.CN(CCCO)C(=O)O.
What is the InChIKey of 1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole;3-hydroxypropyl(methyl)carbamic acid?
The InChIKey is DNUFJCUNLRLAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2.C5H11NO3/c1-18-9-3-2-4-14(18)10-17-13(11-18)12-20-21(17)16-7-5-15(19)6-8-16;1-6(5(8)9)3-2-4-7/h5-8,10,12H,2-4,9,11H2,1H3;7H,2-4H2,1H3,(H,8,9).
What are the key properties of 1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole;3-hydroxypropyl(methyl)carbamic acid?
1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole;3-hydroxypropyl(methyl)carbamic acid has a molecular weight of 415.51 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole;3-hydroxypropyl(methyl)carbamic acid is sourced from PubChem (CID 142958455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).