(6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

C23H26N4O4 — CID 26226669

IUPAC(6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESO=C1CC[C@@H](C(=O)N2CC(=O)N(Cc3cccnc3)C[C@H](OCc3ccccc3)C2)N1
InChIInChI=1S/C23H26N4O4/c28-21-9-8-20(25-21)23(30)27-14-19(31-16-17-5-2-1-3-6-17)13-26(22(29)15-27)12-18-7-4-10-24-11-18/h1-7,10-11,19-20H,8-9,12-16H2,(H,25,28)/t19-,20-/m0/s1
InChIKeyUYPOYQMAGPRWBT-PMACEKPBSA-N
MW422.49 g/mol
LogP1.12
Rot. Bonds6

About (6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

(6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (PubChem CID 26226669) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is (6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
PubChem CID26226669
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name(6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
SMILESO=C1CC[C@@H](C(=O)N2CC(=O)N(Cc3cccnc3)C[C@H](OCc3ccccc3)C2)N1
InChIInChI=1S/C23H26N4O4/c28-21-9-8-20(25-21)23(30)27-14-19(31-16-17-5-2-1-3-6-17)13-26(22(29)15-27)12-18-7-4-10-24-11-18/h1-7,10-11,19-20H,8-9,12-16H2,(H,25,28)/t19-,20-/m0/s1
InChIKeyUYPOYQMAGPRWBT-PMACEKPBSA-N
XLogP1.12
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26215280
4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45160042
4-(4-phenylmethoxypiperidine-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 131915998
(6S)-1-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26136738
4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45159894
1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159271
1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45164788
(6R)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26215263
1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159826
(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
4-(furan-3-ylmethyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45163898
(6S)-6-(cyclopropylmethoxy)-4-(1-phenylcyclopropanecarbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26133605

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of (6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one (CID 26226669) is (6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is O=C1CC[C@@H](C(=O)N2CC(=O)N(Cc3cccnc3)C[C@H](OCc3ccccc3)C2)N1.
What is the InChIKey of (6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is UYPOYQMAGPRWBT-PMACEKPBSA-N. The full InChI is InChI=1S/C23H26N4O4/c28-21-9-8-20(25-21)23(30)27-14-19(31-16-17-5-2-1-3-6-17)13-26(22(29)15-27)12-18-7-4-10-24-11-18/h1-7,10-11,19-20H,8-9,12-16H2,(H,25,28)/t19-,20-/m0/s1.
What are the key properties of (6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one?
(6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 422.49 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26226669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).