6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one

C29H36N4O4 — CID 45160814

IUPAC6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
SMILESCOc1cccc(CN2CC(OCC3CC3)CN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)CC2=O)c1
InChIInChI=1S/C29H36N4O4/c1-21-27(29(35)33(30(21)2)24-9-5-4-6-10-24)18-31-16-26(37-20-22-12-13-22)17-32(28(34)19-31)15-23-8-7-11-25(14-23)36-3/h4-11,14,22,26H,12-13,15-20H2,1-3H3
InChIKeyPCLOCXFSIFGUTJ-UHFFFAOYSA-N
MW504.63 g/mol
LogP3.13
Rot. Bonds9

About 6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one

6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one (PubChem CID 45160814) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
PubChem CID45160814
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
SMILESCOc1cccc(CN2CC(OCC3CC3)CN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)CC2=O)c1
InChIInChI=1S/C29H36N4O4/c1-21-27(29(35)33(30(21)2)24-9-5-4-6-10-24)18-31-16-26(37-20-22-12-13-22)17-32(28(34)19-31)15-23-8-7-11-25(14-23)36-3/h4-11,14,22,26H,12-13,15-20H2,1-3H3
InChIKeyPCLOCXFSIFGUTJ-UHFFFAOYSA-N
XLogP3.13
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6R)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 98299506
(6R)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26137024
(6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26137023
4-[[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 25296262
(6R)-1-benzyl-6-(cyclopropylmethoxy)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one
CID 125159596
(6R)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one
CID 26146101
6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-2-one
CID 45161794
6-(cyclopropylmethoxy)-4-(3-fluorobenzoyl)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 45161350
(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3S)-1-pyridin-2-ylpiperidine-3-carbonyl]-1,4-diazepan-2-one
CID 26139831
6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45164574
(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl]-1,4-diazepan-2-one
CID 26145137
(6S)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,4-diazepan-2-one
CID 26137069

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one (CID 45160814) is 6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one is COc1cccc(CN2CC(OCC3CC3)CN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)CC2=O)c1.
What is the InChIKey of 6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The InChIKey is PCLOCXFSIFGUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-21-27(29(35)33(30(21)2)24-9-5-4-6-10-24)18-31-16-26(37-20-22-12-13-22)17-32(28(34)19-31)15-23-8-7-11-25(14-23)36-3/h4-11,14,22,26H,12-13,15-20H2,1-3H3.
What are the key properties of 6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one?
6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 504.63 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 45160814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).