(4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;methane;phenylmethanamine

C56H70F2N6O3 — CID 158883405

IUPAC(4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;methane;phenylmethanamine
SMILESC.C.C.C.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)NCc1ccccc1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)O.NCc1ccccc1
InChIInChI=1S/C26H26FN3O.C19H19FN2O2.C7H9N.4CH4/c1-26-15-19-17-29-30(22-12-10-21(27)11-13-22)24(19)14-20(26)8-5-9-23(26)25(31)28-16-18-6-3-2-4-7-18;1-19-10-12-11-21-22(15-7-5-14(20)6-8-15)17(12)9-13(19)3-2-4-16(19)18(23)24;8-6-7-4-2-1-3-5-7;;;;/h2-4,6-7,10-14,17,23H,5,8-9,15-16H2,1H3,(H,28,31);5-9,11,16H,2-4,10H2,1H3,(H,23,24);1-5H,6,8H2;4*1H4/t23-,26+;16-,19+;;;;;/m11...../s1
InChIKeyJDHRMIIACIHGTL-KZKNRYIGSA-N
MW913.21 g/mol
LogP12.61
Rot. Bonds7

About (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;methane;phenylmethanamine

(4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;methane;phenylmethanamine (PubChem CID 158883405) has the molecular formula C56H70F2N6O3 and a molecular weight of 913.21 g/mol. Its IUPAC name is (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;methane;phenylmethanamine.

Molecular Properties

Compound Name(4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;methane;phenylmethanamine
PubChem CID158883405
Molecular FormulaC56H70F2N6O3
Molecular Weight913.21 g/mol
Exact Mass912.55
IUPAC Name(4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;methane;phenylmethanamine
SMILESC.C.C.C.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)NCc1ccccc1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)O.NCc1ccccc1
InChIInChI=1S/C26H26FN3O.C19H19FN2O2.C7H9N.4CH4/c1-26-15-19-17-29-30(22-12-10-21(27)11-13-22)24(19)14-20(26)8-5-9-23(26)25(31)28-16-18-6-3-2-4-7-18;1-19-10-12-11-21-22(15-7-5-14(20)6-8-15)17(12)9-13(19)3-2-4-16(19)18(23)24;8-6-7-4-2-1-3-5-7;;;;/h2-4,6-7,10-14,17,23H,5,8-9,15-16H2,1H3,(H,28,31);5-9,11,16H,2-4,10H2,1H3,(H,23,24);1-5H,6,8H2;4*1H4/t23-,26+;16-,19+;;;;;/m11...../s1
InChIKeyJDHRMIIACIHGTL-KZKNRYIGSA-N
XLogP12.61
TPSA128.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.21
LogP ≤ 512.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;methane;phenylmethanamine with MolForge

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Related Compounds

(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 90681548
(1R,2S,5S,10S,14R,15R,23R)-20-(3,5-difluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 56663124
methyl 2-[[(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(4-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carbonyl]amino]-3-phenylpropanoate
CID 90681551
(1R,2S,5S,8R,9S,10S,14R,15R,23R)-20-(3-fluorophenyl)-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 137657057
(4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide
CID 10070456
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid
CID 10449050
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-N-phenyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide
CID 10476171
(4aR,5S)-N-(1,2-diphenylethyl)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazole-5-carboxamide
CID 44208649
N-[2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3-phenylpropanamide
CID 49821822
N-[2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-2-cyclohexylacetamide
CID 49822389
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide
CID 58980249
2-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]-N-ethylacetamide
CID 59612754

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;methane;phenylmethanamine?
The IUPAC name of (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;methane;phenylmethanamine (CID 158883405) is (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;methane;phenylmethanamine.
What is the SMILES notation for (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;methane;phenylmethanamine?
The canonical SMILES for (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;methane;phenylmethanamine is C.C.C.C.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)NCc1ccccc1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)O.NCc1ccccc1.
What is the InChIKey of (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;methane;phenylmethanamine?
The InChIKey is JDHRMIIACIHGTL-KZKNRYIGSA-N. The full InChI is InChI=1S/C26H26FN3O.C19H19FN2O2.C7H9N.4CH4/c1-26-15-19-17-29-30(22-12-10-21(27)11-13-22)24(19)14-20(26)8-5-9-23(26)25(31)28-16-18-6-3-2-4-7-18;1-19-10-12-11-21-22(15-7-5-14(20)6-8-15)17(12)9-13(19)3-2-4-16(19)18(23)24;8-6-7-4-2-1-3-5-7;;;;/h2-4,6-7,10-14,17,23H,5,8-9,15-16H2,1H3,(H,28,31);5-9,11,16H,2-4,10H2,1H3,(H,23,24);1-5H,6,8H2;4*1H4/t23-,26+;16-,19+;;;;;/m11...../s1.
What are the key properties of (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;methane;phenylmethanamine?
(4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;methane;phenylmethanamine has a molecular weight of 913.21 g/mol, XLogP of 12.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;methane;phenylmethanamine is sourced from PubChem (CID 158883405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).