N-[(7R,8S)-6-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-7-phenyl-6-azaspiro[3.4]octan-8-yl]cyclopropanecarboxamide

C30H27FN4O2 — CID 154598150

IUPACN-[(7R,8S)-6-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-7-phenyl-6-azaspiro[3.4]octan-8-yl]cyclopropanecarboxamide
SMILESO=C(N[C@@H]1[C@@H](c2ccccc2)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(=O)C12CCC2)C1CC1
InChIInChI=1S/C30H27FN4O2/c31-22-9-11-23(12-10-22)35-25-14-13-24(17-21(25)18-32-35)34-26(19-5-2-1-3-6-19)27(33-28(36)20-7-8-20)30(29(34)37)15-4-16-30/h1-3,5-6,9-14,17-18,20,26-27H,4,7-8,15-16H2,(H,33,36)/t26-,27-/m1/s1
InChIKeyXCJQCANFVVYNNV-KAYWLYCHSA-N
MW494.57 g/mol
LogP5.32
Rot. Bonds5

About N-[(7R,8S)-6-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-7-phenyl-6-azaspiro[3.4]octan-8-yl]cyclopropanecarboxamide

N-[(7R,8S)-6-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-7-phenyl-6-azaspiro[3.4]octan-8-yl]cyclopropanecarboxamide (PubChem CID 154598150) has the molecular formula C30H27FN4O2 and a molecular weight of 494.57 g/mol. Its IUPAC name is N-[(7R,8S)-6-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-7-phenyl-6-azaspiro[3.4]octan-8-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(7R,8S)-6-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-7-phenyl-6-azaspiro[3.4]octan-8-yl]cyclopropanecarboxamide
PubChem CID154598150
Molecular FormulaC30H27FN4O2
Molecular Weight494.57 g/mol
Exact Mass494.21
IUPAC NameN-[(7R,8S)-6-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-7-phenyl-6-azaspiro[3.4]octan-8-yl]cyclopropanecarboxamide
SMILESO=C(N[C@@H]1[C@@H](c2ccccc2)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(=O)C12CCC2)C1CC1
InChIInChI=1S/C30H27FN4O2/c31-22-9-11-23(12-10-22)35-25-14-13-24(17-21(25)18-32-35)34-26(19-5-2-1-3-6-19)27(33-28(36)20-7-8-20)30(29(34)37)15-4-16-30/h1-3,5-6,9-14,17-18,20,26-27H,4,7-8,15-16H2,(H,33,36)/t26-,27-/m1/s1
InChIKeyXCJQCANFVVYNNV-KAYWLYCHSA-N
XLogP5.32
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(7R,8S)-6-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-7-phenyl-6-azaspiro[3.4]octan-8-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(7R,8S)-6-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-7-phenyl-6-azaspiro[3.4]octan-8-yl]cyclopropanecarboxamide (CID 154598150) is N-[(7R,8S)-6-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-7-phenyl-6-azaspiro[3.4]octan-8-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(7R,8S)-6-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-7-phenyl-6-azaspiro[3.4]octan-8-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(7R,8S)-6-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-7-phenyl-6-azaspiro[3.4]octan-8-yl]cyclopropanecarboxamide is O=C(N[C@@H]1[C@@H](c2ccccc2)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(=O)C12CCC2)C1CC1.
What is the InChIKey of N-[(7R,8S)-6-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-7-phenyl-6-azaspiro[3.4]octan-8-yl]cyclopropanecarboxamide?
The InChIKey is XCJQCANFVVYNNV-KAYWLYCHSA-N. The full InChI is InChI=1S/C30H27FN4O2/c31-22-9-11-23(12-10-22)35-25-14-13-24(17-21(25)18-32-35)34-26(19-5-2-1-3-6-19)27(33-28(36)20-7-8-20)30(29(34)37)15-4-16-30/h1-3,5-6,9-14,17-18,20,26-27H,4,7-8,15-16H2,(H,33,36)/t26-,27-/m1/s1.
What are the key properties of N-[(7R,8S)-6-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-7-phenyl-6-azaspiro[3.4]octan-8-yl]cyclopropanecarboxamide?
N-[(7R,8S)-6-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-7-phenyl-6-azaspiro[3.4]octan-8-yl]cyclopropanecarboxamide has a molecular weight of 494.57 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R,8S)-6-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-7-phenyl-6-azaspiro[3.4]octan-8-yl]cyclopropanecarboxamide is sourced from PubChem (CID 154598150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).