1'-chloro-5'-[2-fluoro-6-(2H-tetrazol-5-yl)phenoxy]spiro[cyclohexane-1,4'-quinazoline]

C20H18ClFN6O — CID 175774852

IUPAC1'-chloro-5'-[2-fluoro-6-(2H-tetrazol-5-yl)phenoxy]spiro[cyclohexane-1,4'-quinazoline]
SMILESFc1cccc(-c2nn[nH]n2)c1Oc1cccc2c1C1(CCCCC1)N=CN2Cl
InChIInChI=1S/C20H18ClFN6O/c21-28-12-23-20(10-2-1-3-11-20)17-15(28)8-5-9-16(17)29-18-13(6-4-7-14(18)22)19-24-26-27-25-19/h4-9,12H,1-3,10-11H2,(H,24,25,26,27)
InChIKeyXGVJEPOJSCCGPW-UHFFFAOYSA-N
MW412.86 g/mol
LogP4.96
Rot. Bonds3

About 1'-chloro-5'-[2-fluoro-6-(2H-tetrazol-5-yl)phenoxy]spiro[cyclohexane-1,4'-quinazoline]

1'-chloro-5'-[2-fluoro-6-(2H-tetrazol-5-yl)phenoxy]spiro[cyclohexane-1,4'-quinazoline] (PubChem CID 175774852) has the molecular formula C20H18ClFN6O and a molecular weight of 412.86 g/mol. Its IUPAC name is 1'-chloro-5'-[2-fluoro-6-(2H-tetrazol-5-yl)phenoxy]spiro[cyclohexane-1,4'-quinazoline].

Molecular Properties

Compound Name1'-chloro-5'-[2-fluoro-6-(2H-tetrazol-5-yl)phenoxy]spiro[cyclohexane-1,4'-quinazoline]
PubChem CID175774852
Molecular FormulaC20H18ClFN6O
Molecular Weight412.86 g/mol
Exact Mass412.12
IUPAC Name1'-chloro-5'-[2-fluoro-6-(2H-tetrazol-5-yl)phenoxy]spiro[cyclohexane-1,4'-quinazoline]
SMILESFc1cccc(-c2nn[nH]n2)c1Oc1cccc2c1C1(CCCCC1)N=CN2Cl
InChIInChI=1S/C20H18ClFN6O/c21-28-12-23-20(10-2-1-3-11-20)17-15(28)8-5-9-16(17)29-18-13(6-4-7-14(18)22)19-24-26-27-25-19/h4-9,12H,1-3,10-11H2,(H,24,25,26,27)
InChIKeyXGVJEPOJSCCGPW-UHFFFAOYSA-N
XLogP4.96
TPSA79.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-chloro-5'-[2-fluoro-6-(2H-tetrazol-5-yl)phenoxy]spiro[cyclohexane-1,4'-quinazoline]?
The IUPAC name of 1'-chloro-5'-[2-fluoro-6-(2H-tetrazol-5-yl)phenoxy]spiro[cyclohexane-1,4'-quinazoline] (CID 175774852) is 1'-chloro-5'-[2-fluoro-6-(2H-tetrazol-5-yl)phenoxy]spiro[cyclohexane-1,4'-quinazoline].
What is the SMILES notation for 1'-chloro-5'-[2-fluoro-6-(2H-tetrazol-5-yl)phenoxy]spiro[cyclohexane-1,4'-quinazoline]?
The canonical SMILES for 1'-chloro-5'-[2-fluoro-6-(2H-tetrazol-5-yl)phenoxy]spiro[cyclohexane-1,4'-quinazoline] is Fc1cccc(-c2nn[nH]n2)c1Oc1cccc2c1C1(CCCCC1)N=CN2Cl.
What is the InChIKey of 1'-chloro-5'-[2-fluoro-6-(2H-tetrazol-5-yl)phenoxy]spiro[cyclohexane-1,4'-quinazoline]?
The InChIKey is XGVJEPOJSCCGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6O/c21-28-12-23-20(10-2-1-3-11-20)17-15(28)8-5-9-16(17)29-18-13(6-4-7-14(18)22)19-24-26-27-25-19/h4-9,12H,1-3,10-11H2,(H,24,25,26,27).
What are the key properties of 1'-chloro-5'-[2-fluoro-6-(2H-tetrazol-5-yl)phenoxy]spiro[cyclohexane-1,4'-quinazoline]?
1'-chloro-5'-[2-fluoro-6-(2H-tetrazol-5-yl)phenoxy]spiro[cyclohexane-1,4'-quinazoline] has a molecular weight of 412.86 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-chloro-5'-[2-fluoro-6-(2H-tetrazol-5-yl)phenoxy]spiro[cyclohexane-1,4'-quinazoline] is sourced from PubChem (CID 175774852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).