(6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

C25H31N5O3 — CID 26232070

IUPAC(6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESCOc1ccc(CN2C[C@@H](OCc3cccnc3)CN(Cc3cn(C)nc3C)CC2=O)cc1
InChIInChI=1S/C25H31N5O3/c1-19-22(13-28(2)27-19)14-29-15-24(33-18-21-5-4-10-26-11-21)16-30(25(31)17-29)12-20-6-8-23(32-3)9-7-20/h4-11,13,24H,12,14-18H2,1-3H3/t24-/m0/s1
InChIKeyYCWPFUHKXNGODK-DEOSSOPVSA-N
MW449.56 g/mol
LogP2.56
Rot. Bonds8

About (6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

(6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26232070) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is (6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
PubChem CID26232070
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name(6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESCOc1ccc(CN2C[C@@H](OCc3cccnc3)CN(Cc3cn(C)nc3C)CC2=O)cc1
InChIInChI=1S/C25H31N5O3/c1-19-22(13-28(2)27-19)14-29-15-24(33-18-21-5-4-10-26-11-21)16-30(25(31)17-29)12-20-6-8-23(32-3)9-7-20/h4-11,13,24H,12,14-18H2,1-3H3/t24-/m0/s1
InChIKeyYCWPFUHKXNGODK-DEOSSOPVSA-N
XLogP2.56
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136814
(6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26221720
N-[4-[[(6R)-4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 26133940
(6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26227547
(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26230947
(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
CID 26225341
(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[2-(1,3-thiazol-4-yl)acetyl]-1,4-diazepan-2-one
CID 26146679
1-[(1-methylpyrazol-4-yl)methyl]-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159186
6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45164574
(6S)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136003
1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159271
(6S)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
CID 98291711

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (CID 26232070) is (6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(Cc3cn(C)nc3C)CC2=O)cc1.
What is the InChIKey of (6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is YCWPFUHKXNGODK-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-19-22(13-28(2)27-19)14-29-15-24(33-18-21-5-4-10-26-11-21)16-30(25(31)17-29)12-20-6-8-23(32-3)9-7-20/h4-11,13,24H,12,14-18H2,1-3H3/t24-/m0/s1.
What are the key properties of (6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
(6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 449.56 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26232070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).