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

C19H16ClN3O4 — CID 136500654

IUPAC(3-aminophenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
SMILESNc1cccc(C(=O)N2CCc3noc(-c4cc(Cl)c(O)cc4O)c3C2)c1
InChIInChI=1S/C19H16ClN3O4/c20-14-7-12(16(24)8-17(14)25)18-13-9-23(5-4-15(13)22-27-18)19(26)10-2-1-3-11(21)6-10/h1-3,6-8,24-25H,4-5,9,21H2
InChIKeyXAHUEBNJUNXRSU-UHFFFAOYSA-N
MW385.81 g/mol
LogP3.19
Rot. Bonds2

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

(3-aminophenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone (PubChem CID 136500654) has the molecular formula C19H16ClN3O4 and a molecular weight of 385.81 g/mol. Its IUPAC name is (3-aminophenyl)-[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-aminophenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
PubChem CID136500654
Molecular FormulaC19H16ClN3O4
Molecular Weight385.81 g/mol
Exact Mass385.08
IUPAC Name(3-aminophenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
SMILESNc1cccc(C(=O)N2CCc3noc(-c4cc(Cl)c(O)cc4O)c3C2)c1
InChIInChI=1S/C19H16ClN3O4/c20-14-7-12(16(24)8-17(14)25)18-13-9-23(5-4-15(13)22-27-18)19(26)10-2-1-3-11(21)6-10/h1-3,6-8,24-25H,4-5,9,21H2
InChIKeyXAHUEBNJUNXRSU-UHFFFAOYSA-N
XLogP3.19
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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-(3-phenylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
CID 136500676
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
(3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 60962963
[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 136500586
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-aminophenyl)-[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-aminophenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone (CID 136500654) is (3-aminophenyl)-[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-aminophenyl)-[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-aminophenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone is Nc1cccc(C(=O)N2CCc3noc(-c4cc(Cl)c(O)cc4O)c3C2)c1.
What is the InChIKey of (3-aminophenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone?
The InChIKey is XAHUEBNJUNXRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4/c20-14-7-12(16(24)8-17(14)25)18-13-9-23(5-4-15(13)22-27-18)19(26)10-2-1-3-11(21)6-10/h1-3,6-8,24-25H,4-5,9,21H2.
What are the key properties of (3-aminophenyl)-[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone?
(3-aminophenyl)-[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 385.81 g/mol, XLogP of 3.19, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[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 136500654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).