N-[3-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide

C23H25FN4O2 — CID 146394742

IUPACN-[3-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
SMILESCC(=O)N1C2CC1CN(c1cccc(NC(=O)C3Cc4c(F)ccc(C)c4N3)c1)C2
InChIInChI=1S/C23H25FN4O2/c1-13-6-7-20(24)19-10-21(26-22(13)19)23(30)25-15-4-3-5-16(8-15)27-11-17-9-18(12-27)28(17)14(2)29/h3-8,17-18,21,26H,9-12H2,1-2H3,(H,25,30)
InChIKeyMRSWFPXKDHTOBY-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.92
Rot. Bonds3

About N-[3-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide

N-[3-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide (PubChem CID 146394742) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[3-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
PubChem CID146394742
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC NameN-[3-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
SMILESCC(=O)N1C2CC1CN(c1cccc(NC(=O)C3Cc4c(F)ccc(C)c4N3)c1)C2
InChIInChI=1S/C23H25FN4O2/c1-13-6-7-20(24)19-10-21(26-22(13)19)23(30)25-15-4-3-5-16(8-15)27-11-17-9-18(12-27)28(17)14(2)29/h3-8,17-18,21,26H,9-12H2,1-2H3,(H,25,30)
InChIKeyMRSWFPXKDHTOBY-UHFFFAOYSA-N
XLogP2.92
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide?
The IUPAC name of N-[3-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide (CID 146394742) is N-[3-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide is CC(=O)N1C2CC1CN(c1cccc(NC(=O)C3Cc4c(F)ccc(C)c4N3)c1)C2.
What is the InChIKey of N-[3-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide?
The InChIKey is MRSWFPXKDHTOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-13-6-7-20(24)19-10-21(26-22(13)19)23(30)25-15-4-3-5-16(8-15)27-11-17-9-18(12-27)28(17)14(2)29/h3-8,17-18,21,26H,9-12H2,1-2H3,(H,25,30).
What are the key properties of N-[3-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide?
N-[3-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-acetyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 146394742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).