1-[(4S)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-2-(oxan-4-yl)ethanone

C21H29N3O2 — CID 125016324

IUPAC1-[(4S)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)N1CCC[C@@H](Cc2ccc3[nH]ncc3c2)CC1
InChIInChI=1S/C21H29N3O2/c25-21(14-17-6-10-26-11-7-17)24-8-1-2-16(5-9-24)12-18-3-4-20-19(13-18)15-22-23-20/h3-4,13,15-17H,1-2,5-12,14H2,(H,22,23)/t16-/m1/s1
InChIKeyWZRVSBSXRIIYPN-MRXNPFEDSA-N
MW355.48 g/mol
LogP3.55
Rot. Bonds4

About 1-[(4S)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-2-(oxan-4-yl)ethanone

1-[(4S)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 125016324) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[(4S)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[(4S)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-2-(oxan-4-yl)ethanone
PubChem CID125016324
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-[(4S)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)N1CCC[C@@H](Cc2ccc3[nH]ncc3c2)CC1
InChIInChI=1S/C21H29N3O2/c25-21(14-17-6-10-26-11-7-17)24-8-1-2-16(5-9-24)12-18-3-4-20-19(13-18)15-22-23-20/h3-4,13,15-17H,1-2,5-12,14H2,(H,22,23)/t16-/m1/s1
InChIKeyWZRVSBSXRIIYPN-MRXNPFEDSA-N
XLogP3.55
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[(4S)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-2-(oxan-4-yl)ethanone (CID 125016324) is 1-[(4S)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[(4S)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[(4S)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-2-(oxan-4-yl)ethanone is O=C(CC1CCOCC1)N1CCC[C@@H](Cc2ccc3[nH]ncc3c2)CC1.
What is the InChIKey of 1-[(4S)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is WZRVSBSXRIIYPN-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29N3O2/c25-21(14-17-6-10-26-11-7-17)24-8-1-2-16(5-9-24)12-18-3-4-20-19(13-18)15-22-23-20/h3-4,13,15-17H,1-2,5-12,14H2,(H,22,23)/t16-/m1/s1.
What are the key properties of 1-[(4S)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-2-(oxan-4-yl)ethanone?
1-[(4S)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 355.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 125016324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).