6-(1H-indol-5-ylmethyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

C22H21N5O2 — CID 134805538

IUPAC6-(1H-indol-5-ylmethyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1cccnc1)c1nc2c(o1)CCN(Cc1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C22H21N5O2/c28-21(25-17-2-1-8-23-13-17)22-26-19-6-10-27(11-7-20(19)29-22)14-15-3-4-18-16(12-15)5-9-24-18/h1-5,8-9,12-13,24H,6-7,10-11,14H2,(H,25,28)
InChIKeyLCQHFEBSIVKRBS-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.40
Rot. Bonds4

About 6-(1H-indol-5-ylmethyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

6-(1H-indol-5-ylmethyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134805538) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 6-(1H-indol-5-ylmethyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-(1H-indol-5-ylmethyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134805538
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name6-(1H-indol-5-ylmethyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1cccnc1)c1nc2c(o1)CCN(Cc1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C22H21N5O2/c28-21(25-17-2-1-8-23-13-17)22-26-19-6-10-27(11-7-20(19)29-22)14-15-3-4-18-16(12-15)5-9-24-18/h1-5,8-9,12-13,24H,6-7,10-11,14H2,(H,25,28)
InChIKeyLCQHFEBSIVKRBS-UHFFFAOYSA-N
XLogP3.40
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-indol-5-ylmethyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-(1H-indol-5-ylmethyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134805538) is 6-(1H-indol-5-ylmethyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-(1H-indol-5-ylmethyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-(1H-indol-5-ylmethyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(Nc1cccnc1)c1nc2c(o1)CCN(Cc1ccc3[nH]ccc3c1)CC2.
What is the InChIKey of 6-(1H-indol-5-ylmethyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is LCQHFEBSIVKRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c28-21(25-17-2-1-8-23-13-17)22-26-19-6-10-27(11-7-20(19)29-22)14-15-3-4-18-16(12-15)5-9-24-18/h1-5,8-9,12-13,24H,6-7,10-11,14H2,(H,25,28).
What are the key properties of 6-(1H-indol-5-ylmethyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-(1H-indol-5-ylmethyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-indol-5-ylmethyl)-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134805538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).