(S)-[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(methylideneamino)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]-(4-fluorophenyl)methanol

C26H25F2N3O — CID 142819415

IUPAC(S)-[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(methylideneamino)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]-(4-fluorophenyl)methanol
SMILESC=N[C@]1([C@@H](O)c2ccc(F)cc2)CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C26H25F2N3O/c1-25-15-18-16-30-31(22-11-9-21(28)10-12-22)23(18)14-19(25)4-3-13-26(25,29-2)24(32)17-5-7-20(27)8-6-17/h5-12,14,16,24,32H,2-4,13,15H2,1H3/t24-,25-,26-/m0/s1
InChIKeyCSAAWTNSRYNJLM-GSDHBNRESA-N
MW433.50 g/mol
LogP5.45
Rot. Bonds4

About (S)-[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(methylideneamino)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]-(4-fluorophenyl)methanol

(S)-[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(methylideneamino)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]-(4-fluorophenyl)methanol (PubChem CID 142819415) has the molecular formula C26H25F2N3O and a molecular weight of 433.50 g/mol. Its IUPAC name is (S)-[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(methylideneamino)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]-(4-fluorophenyl)methanol.

Molecular Properties

Compound Name(S)-[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(methylideneamino)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]-(4-fluorophenyl)methanol
PubChem CID142819415
Molecular FormulaC26H25F2N3O
Molecular Weight433.50 g/mol
Exact Mass433.20
IUPAC Name(S)-[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(methylideneamino)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]-(4-fluorophenyl)methanol
SMILESC=N[C@]1([C@@H](O)c2ccc(F)cc2)CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C26H25F2N3O/c1-25-15-18-16-30-31(22-11-9-21(28)10-12-22)23(18)14-19(25)4-3-13-26(25,29-2)24(32)17-5-7-20(27)8-6-17/h5-12,14,16,24,32H,2-4,13,15H2,1H3/t24-,25-,26-/m0/s1
InChIKeyCSAAWTNSRYNJLM-GSDHBNRESA-N
XLogP5.45
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713755
(4aR)-1-(4-fluorophenyl)-4a-methylspiro[6,7-dihydro-4H-cyclopenta[f]indazole-5,1'-cyclopentane]
CID 58713709
(4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713719
(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
1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 75019977
(4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 58713710
4,5-bis(ethenyl)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 75019941
1-[(4aR,5S)-1-(4-fluorophenyl)-4a,5-dimethyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-3-methylbutan-2-ol
CID 70818654
(4aS,5R)-5-ethynyl-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 10267263
(5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole-5-carbaldehyde
CID 142819388
(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one
CID 11199917
3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(2-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]propanal
CID 89075780

Frequently Asked Questions

What is the IUPAC name of (S)-[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(methylideneamino)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]-(4-fluorophenyl)methanol?
The IUPAC name of (S)-[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(methylideneamino)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]-(4-fluorophenyl)methanol (CID 142819415) is (S)-[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(methylideneamino)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]-(4-fluorophenyl)methanol.
What is the SMILES notation for (S)-[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(methylideneamino)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]-(4-fluorophenyl)methanol?
The canonical SMILES for (S)-[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(methylideneamino)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]-(4-fluorophenyl)methanol is C=N[C@]1([C@@H](O)c2ccc(F)cc2)CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of (S)-[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(methylideneamino)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]-(4-fluorophenyl)methanol?
The InChIKey is CSAAWTNSRYNJLM-GSDHBNRESA-N. The full InChI is InChI=1S/C26H25F2N3O/c1-25-15-18-16-30-31(22-11-9-21(28)10-12-22)23(18)14-19(25)4-3-13-26(25,29-2)24(32)17-5-7-20(27)8-6-17/h5-12,14,16,24,32H,2-4,13,15H2,1H3/t24-,25-,26-/m0/s1.
What are the key properties of (S)-[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(methylideneamino)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]-(4-fluorophenyl)methanol?
(S)-[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(methylideneamino)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]-(4-fluorophenyl)methanol has a molecular weight of 433.50 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(methylideneamino)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]-(4-fluorophenyl)methanol is sourced from PubChem (CID 142819415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).