N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide

C33H30FN3O3 — CID 68790730

IUPACN-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@@H]1C2=C(CC[C@@H]2CC(NC(=O)c2ccc3c(c2)OCO3)c2ccccc2)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C33H30FN3O3/c1-20-27-18-35-37(26-12-10-25(34)11-13-26)29(27)16-23-8-7-22(32(20)23)15-28(21-5-3-2-4-6-21)36-33(38)24-9-14-30-31(17-24)40-19-39-30/h2-6,9-14,17-18,20,22,28H,7-8,15-16,19H2,1H3,(H,36,38)/t20-,22+,28?/m0/s1
InChIKeyGSVQCQFDKWHABB-FDBSDCMXSA-N
MW535.62 g/mol
LogP6.67
Rot. Bonds6

About N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 68790730) has the molecular formula C33H30FN3O3 and a molecular weight of 535.62 g/mol. Its IUPAC name is N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID68790730
Molecular FormulaC33H30FN3O3
Molecular Weight535.62 g/mol
Exact Mass535.23
IUPAC NameN-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@@H]1C2=C(CC[C@@H]2CC(NC(=O)c2ccc3c(c2)OCO3)c2ccccc2)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C33H30FN3O3/c1-20-27-18-35-37(26-12-10-25(34)11-13-26)29(27)16-23-8-7-22(32(20)23)15-28(21-5-3-2-4-6-21)36-33(38)24-9-14-30-31(17-24)40-19-39-30/h2-6,9-14,17-18,20,22,28H,7-8,15-16,19H2,1H3,(H,36,38)/t20-,22+,28?/m0/s1
InChIKeyGSVQCQFDKWHABB-FDBSDCMXSA-N
XLogP6.67
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide (CID 68790730) is N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide is C[C@@H]1C2=C(CC[C@@H]2CC(NC(=O)c2ccc3c(c2)OCO3)c2ccccc2)Cc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GSVQCQFDKWHABB-FDBSDCMXSA-N. The full InChI is InChI=1S/C33H30FN3O3/c1-20-27-18-35-37(26-12-10-25(34)11-13-26)29(27)16-23-8-7-22(32(20)23)15-28(21-5-3-2-4-6-21)36-33(38)24-9-14-30-31(17-24)40-19-39-30/h2-6,9-14,17-18,20,22,28H,7-8,15-16,19H2,1H3,(H,36,38)/t20-,22+,28?/m0/s1.
What are the key properties of N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 535.62 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 68790730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).