(3-amino-4-hydroxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone

C19H16ClN3O5 — CID 136500428

IUPAC(3-amino-4-hydroxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
SMILESNc1cc(C(=O)N2CCc3noc(-c4cc(Cl)c(O)cc4O)c3C2)ccc1O
InChIInChI=1S/C19H16ClN3O5/c20-12-6-10(16(25)7-17(12)26)18-11-8-23(4-3-14(11)22-28-18)19(27)9-1-2-15(24)13(21)5-9/h1-2,5-7,24-26H,3-4,8,21H2
InChIKeyRZXPDWGZILLJIC-UHFFFAOYSA-N
MW401.81 g/mol
LogP2.89
Rot. Bonds2

About (3-amino-4-hydroxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone

(3-amino-4-hydroxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone (PubChem CID 136500428) has the molecular formula C19H16ClN3O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is (3-amino-4-hydroxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-hydroxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
PubChem CID136500428
Molecular FormulaC19H16ClN3O5
Molecular Weight401.81 g/mol
Exact Mass401.08
IUPAC Name(3-amino-4-hydroxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
SMILESNc1cc(C(=O)N2CCc3noc(-c4cc(Cl)c(O)cc4O)c3C2)ccc1O
InChIInChI=1S/C19H16ClN3O5/c20-12-6-10(16(25)7-17(12)26)18-11-8-23(4-3-14(11)22-28-18)19(27)9-1-2-15(24)13(21)5-9/h1-2,5-7,24-26H,3-4,8,21H2
InChIKeyRZXPDWGZILLJIC-UHFFFAOYSA-N
XLogP2.89
TPSA133.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3-amino-4-hydroxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone with MolForge

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Related Compounds

(3-aminophenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
CID 136500654
(4-amino-3-methoxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
CID 136500626
[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-phenoxyphenyl)methanone
CID 136500773
[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-[(dimethylamino)methyl]phenyl]methanone
CID 136500765
[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanone
CID 136500480
[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 136500645
4-chloro-6-[5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
CID 135894508
4-chloro-6-[5-[1-(dimethylamino)propan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
CID 136500587
4-chloro-6-[5-(3-phenylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
CID 136500676
(3-amino-4-hydroxyphenyl)-piperidin-1-ylmethanone
CID 53007694
[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone
CID 108727008
4-chloro-6-[5-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
CID 136500448

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-hydroxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone?
The IUPAC name of (3-amino-4-hydroxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone (CID 136500428) is (3-amino-4-hydroxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone.
What is the SMILES notation for (3-amino-4-hydroxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone?
The canonical SMILES for (3-amino-4-hydroxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone is Nc1cc(C(=O)N2CCc3noc(-c4cc(Cl)c(O)cc4O)c3C2)ccc1O.
What is the InChIKey of (3-amino-4-hydroxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone?
The InChIKey is RZXPDWGZILLJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O5/c20-12-6-10(16(25)7-17(12)26)18-11-8-23(4-3-14(11)22-28-18)19(27)9-1-2-15(24)13(21)5-9/h1-2,5-7,24-26H,3-4,8,21H2.
What are the key properties of (3-amino-4-hydroxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone?
(3-amino-4-hydroxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone has a molecular weight of 401.81 g/mol, XLogP of 2.89, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-hydroxyphenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone is sourced from PubChem (CID 136500428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).