(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

C17H20N4O7 — CID 143947233

IUPAC(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
SMILESO=C1CNC(=O)COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)CNC(=O)CN1
InChIInChI=1S/C17H20N4O7/c22-13-6-18-14(23)7-20-16(25)9-28-11-3-1-10(2-4-11)5-12(17(26)27)21-15(24)8-19-13/h1-4,12H,5-9H2,(H,18,23)(H,19,22)(H,20,25)(H,21,24)(H,26,27)/t12-/m0/s1
InChIKeyDNTIVIOZGRVIRG-LBPRGKRZSA-N
MW392.37 g/mol
LogP-2.46
Rot. Bonds1

About (15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 143947233) has the molecular formula C17H20N4O7 and a molecular weight of 392.37 g/mol. Its IUPAC name is (15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

Molecular Properties

Compound Name(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
PubChem CID143947233
Molecular FormulaC17H20N4O7
Molecular Weight392.37 g/mol
Exact Mass392.13
IUPAC Name(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
SMILESO=C1CNC(=O)COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)CNC(=O)CN1
InChIInChI=1S/C17H20N4O7/c22-13-6-18-14(23)7-20-16(25)9-28-11-3-1-10(2-4-11)5-12(17(26)27)21-15(24)8-19-13/h1-4,12H,5-9H2,(H,18,23)(H,19,22)(H,20,25)(H,21,24)(H,26,27)/t12-/m0/s1
InChIKeyDNTIVIOZGRVIRG-LBPRGKRZSA-N
XLogP-2.46
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 5-2.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,7-dioxo-1,4-diazepane-5-carboxylic acid
CID 69050317
acetylene;1,2-dimethoxy-4-methylbenzene;2-methylthiophene;(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid;toluene
CID 143947709
1-methyl-4-(trifluoromethyl)benzene;(6R,12R,15S)-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 143947190
3-methyl-1H-indole;(6S,9R,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 143947241
(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 70884681
4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6,12-bis(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 78032557
(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 70884915
(6S,9R,12S,15S)-12-benzyl-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 71141279
methane;(2S)-4-oxoazetidine-2-carboxylic acid
CID 143306499
4-oxoazetidine-2-carboxylic acid;hydrochloride
CID 162462480
(6S,9S,12S,15S)-12-benzyl-9-[(4-bromophenyl)methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 71141337
4,7,10,13-tetraoxo-9,12-bis[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 90857703

Frequently Asked Questions

What is the IUPAC name of (15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The IUPAC name of (15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 143947233) is (15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.
What is the SMILES notation for (15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The canonical SMILES for (15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is O=C1CNC(=O)COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)CNC(=O)CN1.
What is the InChIKey of (15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The InChIKey is DNTIVIOZGRVIRG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N4O7/c22-13-6-18-14(23)7-20-16(25)9-28-11-3-1-10(2-4-11)5-12(17(26)27)21-15(24)8-19-13/h1-4,12H,5-9H2,(H,18,23)(H,19,22)(H,20,25)(H,21,24)(H,26,27)/t12-/m0/s1.
What are the key properties of (15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
(15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 392.37 g/mol, XLogP of -2.46, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-4,7,10,13-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 143947233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).