N-ethyl-N-[[4-[2-(6-fluoro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1,4-oxazepan-2-yl]methyl]ethanamine

C24H29FN6O — CID 135819889

IUPACN-ethyl-N-[[4-[2-(6-fluoro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1,4-oxazepan-2-yl]methyl]ethanamine
SMILESCCN(CC)CC1CN(c2ccc3nc(-c4n[nH]c5cc(F)ccc45)[nH]c3c2)CCCO1
InChIInChI=1S/C24H29FN6O/c1-3-30(4-2)14-18-15-31(10-5-11-32-18)17-7-9-20-22(13-17)27-24(26-20)23-19-8-6-16(25)12-21(19)28-29-23/h6-9,12-13,18H,3-5,10-11,14-15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyIMFIMOUGTAMVBL-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.18
Rot. Bonds6

About N-ethyl-N-[[4-[2-(6-fluoro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1,4-oxazepan-2-yl]methyl]ethanamine

N-ethyl-N-[[4-[2-(6-fluoro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1,4-oxazepan-2-yl]methyl]ethanamine (PubChem CID 135819889) has the molecular formula C24H29FN6O and a molecular weight of 436.54 g/mol. Its IUPAC name is N-ethyl-N-[[4-[2-(6-fluoro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1,4-oxazepan-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[4-[2-(6-fluoro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1,4-oxazepan-2-yl]methyl]ethanamine
PubChem CID135819889
Molecular FormulaC24H29FN6O
Molecular Weight436.54 g/mol
Exact Mass436.24
IUPAC NameN-ethyl-N-[[4-[2-(6-fluoro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1,4-oxazepan-2-yl]methyl]ethanamine
SMILESCCN(CC)CC1CN(c2ccc3nc(-c4n[nH]c5cc(F)ccc45)[nH]c3c2)CCCO1
InChIInChI=1S/C24H29FN6O/c1-3-30(4-2)14-18-15-31(10-5-11-32-18)17-7-9-20-22(13-17)27-24(26-20)23-19-8-6-16(25)12-21(19)28-29-23/h6-9,12-13,18H,3-5,10-11,14-15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyIMFIMOUGTAMVBL-UHFFFAOYSA-N
XLogP4.18
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[4-[2-(6-fluoro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1,4-oxazepan-2-yl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[4-[2-(6-fluoro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1,4-oxazepan-2-yl]methyl]ethanamine (CID 135819889) is N-ethyl-N-[[4-[2-(6-fluoro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1,4-oxazepan-2-yl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[4-[2-(6-fluoro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1,4-oxazepan-2-yl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[4-[2-(6-fluoro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1,4-oxazepan-2-yl]methyl]ethanamine is CCN(CC)CC1CN(c2ccc3nc(-c4n[nH]c5cc(F)ccc45)[nH]c3c2)CCCO1.
What is the InChIKey of N-ethyl-N-[[4-[2-(6-fluoro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1,4-oxazepan-2-yl]methyl]ethanamine?
The InChIKey is IMFIMOUGTAMVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O/c1-3-30(4-2)14-18-15-31(10-5-11-32-18)17-7-9-20-22(13-17)27-24(26-20)23-19-8-6-16(25)12-21(19)28-29-23/h6-9,12-13,18H,3-5,10-11,14-15H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of N-ethyl-N-[[4-[2-(6-fluoro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1,4-oxazepan-2-yl]methyl]ethanamine?
N-ethyl-N-[[4-[2-(6-fluoro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1,4-oxazepan-2-yl]methyl]ethanamine has a molecular weight of 436.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[4-[2-(6-fluoro-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1,4-oxazepan-2-yl]methyl]ethanamine is sourced from PubChem (CID 135819889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).