6-(4-fluorophenoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane

C19H17FN2O — CID 153447159

IUPAC6-(4-fluorophenoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane
SMILES[C-]#[N+]c1ccc(N2CC3(CC(Oc4ccc(F)cc4)C3)C2)cc1
InChIInChI=1S/C19H17FN2O/c1-21-15-4-6-16(7-5-15)22-12-19(13-22)10-18(11-19)23-17-8-2-14(20)3-9-17/h2-9,18H,10-13H2
InChIKeyAITVUBMMNBBRPP-UHFFFAOYSA-N
MW308.36 g/mol
LogP4.42
Rot. Bonds3

About 6-(4-fluorophenoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane

6-(4-fluorophenoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane (PubChem CID 153447159) has the molecular formula C19H17FN2O and a molecular weight of 308.36 g/mol. Its IUPAC name is 6-(4-fluorophenoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-(4-fluorophenoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane
PubChem CID153447159
Molecular FormulaC19H17FN2O
Molecular Weight308.36 g/mol
Exact Mass308.13
IUPAC Name6-(4-fluorophenoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane
SMILES[C-]#[N+]c1ccc(N2CC3(CC(Oc4ccc(F)cc4)C3)C2)cc1
InChIInChI=1S/C19H17FN2O/c1-21-15-4-6-16(7-5-15)22-12-19(13-22)10-18(11-19)23-17-8-2-14(20)3-9-17/h2-9,18H,10-13H2
InChIKeyAITVUBMMNBBRPP-UHFFFAOYSA-N
XLogP4.42
TPSA16.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-6-methyl-2,6-diazaspiro[3.3]heptane
CID 90325892
4-(4-isocyanophenyl)morpholine
CID 2771564
6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane
CID 167417942
1-ethyl-3-(4-fluorophenoxy)azetidine
CID 89379644
(3S)-3-(4-fluorophenoxy)pyrrolidine
CID 26192125
2-chloro-4-[3-(4-fluorophenoxy)azetidin-1-yl]pyridine
CID 86685248
1-(4-isocyanophenyl)-4-phenylmethoxypiperidine
CID 140728394
(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decane
CID 124938709
[1-amino-3-(4-fluorophenoxy)cyclopentyl]methanol
CID 79647593
[6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptan-2-yl]-pyrimidin-5-ylmethanone
CID 167417704
(4-cyclopropyloxyphenyl)-(4-fluorophenyl)methanamine
CID 114519186
8-(4-isocyanophenyl)-8-aza-5-azoniaspiro[4.5]decane
CID 155643143

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane?
The IUPAC name of 6-(4-fluorophenoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane (CID 153447159) is 6-(4-fluorophenoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane.
What is the SMILES notation for 6-(4-fluorophenoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane?
The canonical SMILES for 6-(4-fluorophenoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane is [C-]#[N+]c1ccc(N2CC3(CC(Oc4ccc(F)cc4)C3)C2)cc1.
What is the InChIKey of 6-(4-fluorophenoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane?
The InChIKey is AITVUBMMNBBRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O/c1-21-15-4-6-16(7-5-15)22-12-19(13-22)10-18(11-19)23-17-8-2-14(20)3-9-17/h2-9,18H,10-13H2.
What are the key properties of 6-(4-fluorophenoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane?
6-(4-fluorophenoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane has a molecular weight of 308.36 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenoxy)-2-(4-isocyanophenyl)-2-azaspiro[3.3]heptane is sourced from PubChem (CID 153447159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).