(4S)-2,7-dioxo-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-1,3-diazepane-4-carboxamide

C17H21N3O4 — CID 125179501

IUPAC(4S)-2,7-dioxo-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-1,3-diazepane-4-carboxamide
SMILESO=C1CC[C@@H](C(=O)NCC2(COc3ccccc3)CC2)NC(=O)N1
InChIInChI=1S/C17H21N3O4/c21-14-7-6-13(19-16(23)20-14)15(22)18-10-17(8-9-17)11-24-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,22)(H2,19,20,21,23)/t13-/m0/s1
InChIKeyWHXHDPRTVPGTQT-ZDUSSCGKSA-N
MW331.37 g/mol
LogP0.95
Rot. Bonds6

About (4S)-2,7-dioxo-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-1,3-diazepane-4-carboxamide

(4S)-2,7-dioxo-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-1,3-diazepane-4-carboxamide (PubChem CID 125179501) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (4S)-2,7-dioxo-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-1,3-diazepane-4-carboxamide.

Molecular Properties

Compound Name(4S)-2,7-dioxo-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-1,3-diazepane-4-carboxamide
PubChem CID125179501
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(4S)-2,7-dioxo-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-1,3-diazepane-4-carboxamide
SMILESO=C1CC[C@@H](C(=O)NCC2(COc3ccccc3)CC2)NC(=O)N1
InChIInChI=1S/C17H21N3O4/c21-14-7-6-13(19-16(23)20-14)15(22)18-10-17(8-9-17)11-24-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,22)(H2,19,20,21,23)/t13-/m0/s1
InChIKeyWHXHDPRTVPGTQT-ZDUSSCGKSA-N
XLogP0.95
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4S)-2,7-dioxo-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-1,3-diazepane-4-carboxamide with MolForge

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Related Compounds

(4S)-N-[4-[(2-fluorophenyl)methoxy]phenyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
CID 92627136
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 114751234
(2R)-2-methoxy-N-[[1-(phenoxymethyl)cyclopropyl]methyl]propanamide
CID 126423849
(4S)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide
CID 125156753
(4R)-2,7-dioxo-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3-diazepane-4-carboxamide
CID 125156754
(2S)-5-oxo-N-[(2-phenoxy-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 25288592
1-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449520
N-[3-(furan-2-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
CID 74250472
N-[[1-(phenoxymethyl)cyclopropyl]methyl]-3-pyridin-4-ylpropanamide
CID 118782174
(2R)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 95348750
(2S)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 95348749
1-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3-[[1-(phenoxymethyl)cyclopropyl]methyl]urea
CID 118787300

Frequently Asked Questions

What is the IUPAC name of (4S)-2,7-dioxo-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-1,3-diazepane-4-carboxamide?
The IUPAC name of (4S)-2,7-dioxo-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-1,3-diazepane-4-carboxamide (CID 125179501) is (4S)-2,7-dioxo-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-1,3-diazepane-4-carboxamide.
What is the SMILES notation for (4S)-2,7-dioxo-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-1,3-diazepane-4-carboxamide?
The canonical SMILES for (4S)-2,7-dioxo-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-1,3-diazepane-4-carboxamide is O=C1CC[C@@H](C(=O)NCC2(COc3ccccc3)CC2)NC(=O)N1.
What is the InChIKey of (4S)-2,7-dioxo-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-1,3-diazepane-4-carboxamide?
The InChIKey is WHXHDPRTVPGTQT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O4/c21-14-7-6-13(19-16(23)20-14)15(22)18-10-17(8-9-17)11-24-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,22)(H2,19,20,21,23)/t13-/m0/s1.
What are the key properties of (4S)-2,7-dioxo-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-1,3-diazepane-4-carboxamide?
(4S)-2,7-dioxo-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-1,3-diazepane-4-carboxamide has a molecular weight of 331.37 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,7-dioxo-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-1,3-diazepane-4-carboxamide is sourced from PubChem (CID 125179501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).