1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one

C28H33N3O2 — CID 95813828

IUPAC1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(Cc3ccccc3)C[C@@H](Cc3ccccn3)C2)cc1
InChIInChI=1S/C28H33N3O2/c1-33-27-13-10-23(11-14-27)12-15-28(32)31-18-17-30(20-24-7-3-2-4-8-24)21-25(22-31)19-26-9-5-6-16-29-26/h2-11,13-14,16,25H,12,15,17-22H2,1H3/t25-/m1/s1
InChIKeyNBKJNVWBNRUFAV-RUZDIDTESA-N
MW443.59 g/mol
LogP4.23
Rot. Bonds8

About 1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one

1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 95813828) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID95813828
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(Cc3ccccc3)C[C@@H](Cc3ccccn3)C2)cc1
InChIInChI=1S/C28H33N3O2/c1-33-27-13-10-23(11-14-27)12-15-28(32)31-18-17-30(20-24-7-3-2-4-8-24)21-25(22-31)19-26-9-5-6-16-29-26/h2-11,13-14,16,25H,12,15,17-22H2,1H3/t25-/m1/s1
InChIKeyNBKJNVWBNRUFAV-RUZDIDTESA-N
XLogP4.23
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one with MolForge

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Related Compounds

1-[(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95815509
1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110252415
3-phenyl-1-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one
CID 124971365
1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95815349
1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
CID 28767056
1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one
CID 124873323
2-(4-methoxyphenoxy)-1-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 125014143
2-(4-methoxyphenyl)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984539
3-(4-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 25236883
1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95815426
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 110389220
3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one
CID 71923297

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 95813828) is 1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCN(Cc3ccccc3)C[C@@H](Cc3ccccn3)C2)cc1.
What is the InChIKey of 1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is NBKJNVWBNRUFAV-RUZDIDTESA-N. The full InChI is InChI=1S/C28H33N3O2/c1-33-27-13-10-23(11-14-27)12-15-28(32)31-18-17-30(20-24-7-3-2-4-8-24)21-25(22-31)19-26-9-5-6-16-29-26/h2-11,13-14,16,25H,12,15,17-22H2,1H3/t25-/m1/s1.
What are the key properties of 1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 443.59 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 95813828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).