4-(3-carboxypropyl)-8-(quinoxaline-2-carbonylamino)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C22H20N4O6 — CID 23124602

IUPAC4-(3-carboxypropyl)-8-(quinoxaline-2-carbonylamino)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3cnc4ccccc4n3)cccc21
InChIInChI=1S/C22H20N4O6/c27-19(28)9-4-10-26-12-18(22(30)31)32-20-15(7-3-8-17(20)26)25-21(29)16-11-23-13-5-1-2-6-14(13)24-16/h1-3,5-8,11,18H,4,9-10,12H2,(H,25,29)(H,27,28)(H,30,31)
InChIKeyMXZNPRDZFQWEJW-UHFFFAOYSA-N
MW436.42 g/mol
LogP2.40
Rot. Bonds7

About 4-(3-carboxypropyl)-8-(quinoxaline-2-carbonylamino)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(3-carboxypropyl)-8-(quinoxaline-2-carbonylamino)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 23124602) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is 4-(3-carboxypropyl)-8-(quinoxaline-2-carbonylamino)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-carboxypropyl)-8-(quinoxaline-2-carbonylamino)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID23124602
Molecular FormulaC22H20N4O6
Molecular Weight436.42 g/mol
Exact Mass436.14
IUPAC Name4-(3-carboxypropyl)-8-(quinoxaline-2-carbonylamino)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3cnc4ccccc4n3)cccc21
InChIInChI=1S/C22H20N4O6/c27-19(28)9-4-10-26-12-18(22(30)31)32-20-15(7-3-8-17(20)26)25-21(29)16-11-23-13-5-1-2-6-14(13)24-16/h1-3,5-8,11,18H,4,9-10,12H2,(H,25,29)(H,27,28)(H,30,31)
InChIKeyMXZNPRDZFQWEJW-UHFFFAOYSA-N
XLogP2.40
TPSA141.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(3-carboxypropyl)-8-(quinoxaline-2-carbonylamino)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid with MolForge

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Related Compounds

4-(3-carboxypropyl)-8-[[4-(2-phenylmethoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124776
4-(3-carboxypropyl)-8-[[3-(2-phenylethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124770
4-[8-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 11398820
4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)phenyl]methylamino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 90899571
N-(2-bromophenyl)quinoxaline-2-carboxamide
CID 17429565
4-(3-carboxypropyl)-8-[(E)-2-[4-(5-phenylpentoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124674
4-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 119934699
4-(3-carboxypropyl)-8-[(E)-2-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124724
N-[2-(piperidine-1-carbonyl)phenyl]quinoxaline-2-carboxamide
CID 17420584
N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]quinoxaline-2-carboxamide
CID 55676948
4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124607
N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]quinoxaline-2-carboxamide
CID 46451511

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxypropyl)-8-(quinoxaline-2-carbonylamino)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(3-carboxypropyl)-8-(quinoxaline-2-carbonylamino)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 23124602) is 4-(3-carboxypropyl)-8-(quinoxaline-2-carbonylamino)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(3-carboxypropyl)-8-(quinoxaline-2-carbonylamino)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(3-carboxypropyl)-8-(quinoxaline-2-carbonylamino)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3cnc4ccccc4n3)cccc21.
What is the InChIKey of 4-(3-carboxypropyl)-8-(quinoxaline-2-carbonylamino)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is MXZNPRDZFQWEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6/c27-19(28)9-4-10-26-12-18(22(30)31)32-20-15(7-3-8-17(20)26)25-21(29)16-11-23-13-5-1-2-6-14(13)24-16/h1-3,5-8,11,18H,4,9-10,12H2,(H,25,29)(H,27,28)(H,30,31).
What are the key properties of 4-(3-carboxypropyl)-8-(quinoxaline-2-carbonylamino)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(3-carboxypropyl)-8-(quinoxaline-2-carbonylamino)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 436.42 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxypropyl)-8-(quinoxaline-2-carbonylamino)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 23124602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).