N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-9-oxofluorene-4-carboxamide

C25H22N4O2 — CID 18379724

IUPACN-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-9-oxofluorene-4-carboxamide
SMILESCC(C)(C)C(NC(=O)c1cccc2c1-c1ccccc1C2=O)n1nnc2ccccc21
InChIInChI=1S/C25H22N4O2/c1-25(2,3)24(29-20-14-7-6-13-19(20)27-28-29)26-23(31)18-12-8-11-17-21(18)15-9-4-5-10-16(15)22(17)30/h4-14,24H,1-3H3,(H,26,31)
InChIKeyWBPSRWRYGDBQAD-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.62
Rot. Bonds3

About N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-9-oxofluorene-4-carboxamide

N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-9-oxofluorene-4-carboxamide (PubChem CID 18379724) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-9-oxofluorene-4-carboxamide.

Molecular Properties

Compound NameN-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-9-oxofluorene-4-carboxamide
PubChem CID18379724
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC NameN-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-9-oxofluorene-4-carboxamide
SMILESCC(C)(C)C(NC(=O)c1cccc2c1-c1ccccc1C2=O)n1nnc2ccccc21
InChIInChI=1S/C25H22N4O2/c1-25(2,3)24(29-20-14-7-6-13-19(20)27-28-29)26-23(31)18-12-8-11-17-21(18)15-9-4-5-10-16(15)22(17)30/h4-14,24H,1-3H3,(H,26,31)
InChIKeyWBPSRWRYGDBQAD-UHFFFAOYSA-N
XLogP4.62
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-9-oxofluorene-4-carboxamide?
The IUPAC name of N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-9-oxofluorene-4-carboxamide (CID 18379724) is N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-9-oxofluorene-4-carboxamide.
What is the SMILES notation for N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-9-oxofluorene-4-carboxamide?
The canonical SMILES for N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-9-oxofluorene-4-carboxamide is CC(C)(C)C(NC(=O)c1cccc2c1-c1ccccc1C2=O)n1nnc2ccccc21.
What is the InChIKey of N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-9-oxofluorene-4-carboxamide?
The InChIKey is WBPSRWRYGDBQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-25(2,3)24(29-20-14-7-6-13-19(20)27-28-29)26-23(31)18-12-8-11-17-21(18)15-9-4-5-10-16(15)22(17)30/h4-14,24H,1-3H3,(H,26,31).
What are the key properties of N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-9-oxofluorene-4-carboxamide?
N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-9-oxofluorene-4-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-9-oxofluorene-4-carboxamide is sourced from PubChem (CID 18379724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).