N-[3-hydroxy-1-(1,2-oxazol-3-ylamino)-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

C22H22N4O6 — CID 4251445

IUPACN-[3-hydroxy-1-(1,2-oxazol-3-ylamino)-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
SMILESO=C(NC(CO)C(=O)Nc1ccon1)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3
InChIInChI=1S/C22H22N4O6/c27-11-16(21(29)24-17-5-8-31-25-17)23-20(28)15-10-13-9-12-3-1-6-26-7-2-4-14(18(12)26)19(13)32-22(15)30/h5,8-10,16,27H,1-4,6-7,11H2,(H,23,28)(H,24,25,29)
InChIKeyYWJSFIXNTSCAPG-UHFFFAOYSA-N
MW438.44 g/mol
LogP1.21
Rot. Bonds5

About N-[3-hydroxy-1-(1,2-oxazol-3-ylamino)-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

N-[3-hydroxy-1-(1,2-oxazol-3-ylamino)-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (PubChem CID 4251445) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is N-[3-hydroxy-1-(1,2-oxazol-3-ylamino)-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-(1,2-oxazol-3-ylamino)-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
PubChem CID4251445
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC NameN-[3-hydroxy-1-(1,2-oxazol-3-ylamino)-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
SMILESO=C(NC(CO)C(=O)Nc1ccon1)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3
InChIInChI=1S/C22H22N4O6/c27-11-16(21(29)24-17-5-8-31-25-17)23-20(28)15-10-13-9-12-3-1-6-26-7-2-4-14(18(12)26)19(13)32-22(15)30/h5,8-10,16,27H,1-4,6-7,11H2,(H,23,28)(H,24,25,29)
InChIKeyYWJSFIXNTSCAPG-UHFFFAOYSA-N
XLogP1.21
TPSA137.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-(1,2-oxazol-3-ylamino)-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The IUPAC name of N-[3-hydroxy-1-(1,2-oxazol-3-ylamino)-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (CID 4251445) is N-[3-hydroxy-1-(1,2-oxazol-3-ylamino)-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.
What is the SMILES notation for N-[3-hydroxy-1-(1,2-oxazol-3-ylamino)-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The canonical SMILES for N-[3-hydroxy-1-(1,2-oxazol-3-ylamino)-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is O=C(NC(CO)C(=O)Nc1ccon1)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3.
What is the InChIKey of N-[3-hydroxy-1-(1,2-oxazol-3-ylamino)-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The InChIKey is YWJSFIXNTSCAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6/c27-11-16(21(29)24-17-5-8-31-25-17)23-20(28)15-10-13-9-12-3-1-6-26-7-2-4-14(18(12)26)19(13)32-22(15)30/h5,8-10,16,27H,1-4,6-7,11H2,(H,23,28)(H,24,25,29).
What are the key properties of N-[3-hydroxy-1-(1,2-oxazol-3-ylamino)-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
N-[3-hydroxy-1-(1,2-oxazol-3-ylamino)-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide has a molecular weight of 438.44 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-(1,2-oxazol-3-ylamino)-1-oxopropan-2-yl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is sourced from PubChem (CID 4251445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).