(6R)-4-ethyl-1-(1H-indol-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C28H30N4O — CID 124985268

IUPAC(6R)-4-ethyl-1-(1H-indol-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(Cc2c[nH]c3ccccc23)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C28H30N4O/c1-2-32-15-14-31(20-24-18-30-27-12-6-5-11-26(24)27)19-23(28(32)33)16-21-8-3-4-10-25(21)22-9-7-13-29-17-22/h3-13,17-18,23,30H,2,14-16,19-20H2,1H3/t23-/m1/s1
InChIKeyNQPBQOQYZHDJOF-HSZRJFAPSA-N
MW438.58 g/mol
LogP4.75
Rot. Bonds6

About (6R)-4-ethyl-1-(1H-indol-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

(6R)-4-ethyl-1-(1H-indol-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 124985268) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is (6R)-4-ethyl-1-(1H-indol-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-4-ethyl-1-(1H-indol-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID124985268
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC Name(6R)-4-ethyl-1-(1H-indol-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(Cc2c[nH]c3ccccc23)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C28H30N4O/c1-2-32-15-14-31(20-24-18-30-27-12-6-5-11-26(24)27)19-23(28(32)33)16-21-8-3-4-10-25(21)22-9-7-13-29-17-22/h3-13,17-18,23,30H,2,14-16,19-20H2,1H3/t23-/m1/s1
InChIKeyNQPBQOQYZHDJOF-HSZRJFAPSA-N
XLogP4.75
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-ethyl-1-(1H-indol-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6R)-4-ethyl-1-(1H-indol-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 124985268) is (6R)-4-ethyl-1-(1H-indol-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-4-ethyl-1-(1H-indol-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-4-ethyl-1-(1H-indol-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is CCN1CCN(Cc2c[nH]c3ccccc23)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O.
What is the InChIKey of (6R)-4-ethyl-1-(1H-indol-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is NQPBQOQYZHDJOF-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30N4O/c1-2-32-15-14-31(20-24-18-30-27-12-6-5-11-26(24)27)19-23(28(32)33)16-21-8-3-4-10-25(21)22-9-7-13-29-17-22/h3-13,17-18,23,30H,2,14-16,19-20H2,1H3/t23-/m1/s1.
What are the key properties of (6R)-4-ethyl-1-(1H-indol-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
(6R)-4-ethyl-1-(1H-indol-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 438.58 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-ethyl-1-(1H-indol-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 124985268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).