CID 90056487

C22H23FN2O3 — CID 90056487

IUPAC—
SMILESCc1cc(F)cc(-c2ccc3c(c2)C2(COC(N)=N2)C2(COC2)C(C)(C)O3)c1
InChIInChI=1S/C22H23FN2O3/c1-13-6-15(8-16(23)7-13)14-4-5-18-17(9-14)22(12-27-19(24)25-22)21(10-26-11-21)20(2,3)28-18/h4-9H,10-12H2,1-3H3,(H2,24,25)
InChIKeyMHGCEQNGZDTCOC-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.53
Rot. Bonds1

About CID 90056487

CID 90056487 (PubChem CID 90056487) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol.

Molecular Properties

Compound NameCID 90056487
PubChem CID90056487
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name—
SMILESCc1cc(F)cc(-c2ccc3c(c2)C2(COC(N)=N2)C2(COC2)C(C)(C)O3)c1
InChIInChI=1S/C22H23FN2O3/c1-13-6-15(8-16(23)7-13)14-4-5-18-17(9-14)22(12-27-19(24)25-22)21(10-26-11-21)20(2,3)28-18/h4-9H,10-12H2,1-3H3,(H2,24,25)
InChIKeyMHGCEQNGZDTCOC-UHFFFAOYSA-N
XLogP3.53
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2'-(2-fluoro-5-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 45256108
2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67247971
3-[(4aS,5R,10aS)-2'-aminospiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-7-yl]benzonitrile
CID 67950045
3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67950125
3-[(4aS,10R,10aS)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67950181
(4aS,10R,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67950205
(4aS,10R,10aS)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67950244
2'-methoxy-7'-(3-methylphenyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67246553
2'-methoxy-7'-[3-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67246725
2'-methoxy-7'-(2-methylphenyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67247849
2'-methoxy-7'-[4-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67249135
US9650336, Example 8
CID 71550202

Frequently Asked Questions

What is the IUPAC name of CID 90056487?
The IUPAC name of CID 90056487 (CID 90056487) is not available.
What is the SMILES notation for CID 90056487?
The canonical SMILES for CID 90056487 is Cc1cc(F)cc(-c2ccc3c(c2)C2(COC(N)=N2)C2(COC2)C(C)(C)O3)c1.
What is the InChIKey of CID 90056487?
The InChIKey is MHGCEQNGZDTCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-13-6-15(8-16(23)7-13)14-4-5-18-17(9-14)22(12-27-19(24)25-22)21(10-26-11-21)20(2,3)28-18/h4-9H,10-12H2,1-3H3,(H2,24,25).
What are the key properties of CID 90056487?
CID 90056487 has a molecular weight of 382.44 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90056487 is sourced from PubChem (CID 90056487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).