N-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide

C22H31N3O4 — CID 122165596

IUPACN-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
SMILESCOCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CNCC2=O
InChIInChI=1S/C22H31N3O4/c1-28-12-9-24-21(26)13-17-8-10-25-16-19(17)6-4-11-29-20-7-3-2-5-18(20)14-23-15-22(25)27/h2-7,17,19,23H,8-16H2,1H3,(H,24,26)/b6-4-/t17-,19-/m0/s1
InChIKeyWMTMRWZMIWBZQP-GNRZLHGISA-N
MW401.51 g/mol
LogP1.34
Rot. Bonds5

About N-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide

N-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide (PubChem CID 122165596) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
PubChem CID122165596
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC NameN-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
SMILESCOCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CNCC2=O
InChIInChI=1S/C22H31N3O4/c1-28-12-9-24-21(26)13-17-8-10-25-16-19(17)6-4-11-29-20-7-3-2-5-18(20)14-23-15-22(25)27/h2-7,17,19,23H,8-16H2,1H3,(H,24,26)/b6-4-/t17-,19-/m0/s1
InChIKeyWMTMRWZMIWBZQP-GNRZLHGISA-N
XLogP1.34
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(16S,17S)-4-ethyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide
CID 171135766
2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 122165646
2-[(16S,17S)-4-cyclopentyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide
CID 129008837
2-[(14Z,16S,17S)-2-oxo-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 122165638
2-[(14Z,16S,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 56776138
3-[[2-[(14E,16S,17S)-8-bromo-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetyl]-methylamino]propanoic acid
CID 86768976
2-[(14Z,16S,17S)-4-(cyclopropylmethyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-propan-2-ylacetamide
CID 122165576
N-cyclopropyl-2-[(16S,17S)-4-(1-methylpiperidin-4-yl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
CID 171135635
(14E,16S,17S)-17-(2-oxo-2-piperazin-1-ylethyl)-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-2-one
CID 71692895
N-cyclopropyl-2-[(16S,17S)-4-[(2-hydroxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
CID 171135641
N-(2-methoxyethyl)-2-(2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-1-yl)acetamide
CID 65361308
(16S,17S)-4-(2-ethylbutanoyl)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 171135801

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide (CID 122165596) is N-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide is COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CNCC2=O.
What is the InChIKey of N-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide?
The InChIKey is WMTMRWZMIWBZQP-GNRZLHGISA-N. The full InChI is InChI=1S/C22H31N3O4/c1-28-12-9-24-21(26)13-17-8-10-25-16-19(17)6-4-11-29-20-7-3-2-5-18(20)14-23-15-22(25)27/h2-7,17,19,23H,8-16H2,1H3,(H,24,26)/b6-4-/t17-,19-/m0/s1.
What are the key properties of N-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide?
N-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide has a molecular weight of 401.51 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide is sourced from PubChem (CID 122165596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).