(6R)-4-(1-ethylpyrazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

C27H32N4O4 — CID 26225407

IUPAC(6R)-4-(1-ethylpyrazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
SMILESCCn1cc(C(=O)N2CC(=O)N(CCc3ccccc3)C[C@H](OCc3cccc(OC)c3)C2)cn1
InChIInChI=1S/C27H32N4O4/c1-3-31-16-23(15-28-31)27(33)30-18-25(35-20-22-10-7-11-24(14-22)34-2)17-29(26(32)19-30)13-12-21-8-5-4-6-9-21/h4-11,14-16,25H,3,12-13,17-20H2,1-2H3/t25-/m0/s1
InChIKeyDACSTWJBKMLGPP-VWLOTQADSA-N
MW476.58 g/mol
LogP3.02
Rot. Bonds9

About (6R)-4-(1-ethylpyrazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

(6R)-4-(1-ethylpyrazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one (PubChem CID 26225407) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is (6R)-4-(1-ethylpyrazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-4-(1-ethylpyrazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
PubChem CID26225407
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name(6R)-4-(1-ethylpyrazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
SMILESCCn1cc(C(=O)N2CC(=O)N(CCc3ccccc3)C[C@H](OCc3cccc(OC)c3)C2)cn1
InChIInChI=1S/C27H32N4O4/c1-3-31-16-23(15-28-31)27(33)30-18-25(35-20-22-10-7-11-24(14-22)34-2)17-29(26(32)19-30)13-12-21-8-5-4-6-9-21/h4-11,14-16,25H,3,12-13,17-20H2,1-2H3/t25-/m0/s1
InChIKeyDACSTWJBKMLGPP-VWLOTQADSA-N
XLogP3.02
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26230596
(6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26230598
6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
CID 45160798
6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 45160740
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26138132
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26224255
6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepan-2-one
CID 45159623
2-[[(6S)-4-(1-benzylpyrazole-4-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 26146990
6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45164574
(6R)-6-[(3-fluorophenyl)methoxy]-4-(5-methylpyrazine-2-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26233712
6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45165286
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
CID 26230512

Frequently Asked Questions

What is the IUPAC name of (6R)-4-(1-ethylpyrazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one?
The IUPAC name of (6R)-4-(1-ethylpyrazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one (CID 26225407) is (6R)-4-(1-ethylpyrazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-4-(1-ethylpyrazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-4-(1-ethylpyrazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one is CCn1cc(C(=O)N2CC(=O)N(CCc3ccccc3)C[C@H](OCc3cccc(OC)c3)C2)cn1.
What is the InChIKey of (6R)-4-(1-ethylpyrazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one?
The InChIKey is DACSTWJBKMLGPP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-3-31-16-23(15-28-31)27(33)30-18-25(35-20-22-10-7-11-24(14-22)34-2)17-29(26(32)19-30)13-12-21-8-5-4-6-9-21/h4-11,14-16,25H,3,12-13,17-20H2,1-2H3/t25-/m0/s1.
What are the key properties of (6R)-4-(1-ethylpyrazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one?
(6R)-4-(1-ethylpyrazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one has a molecular weight of 476.58 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(1-ethylpyrazole-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26225407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).