(2-chloro-5-pyrazol-1-ylphenyl)-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone

C18H21ClN4O3 — CID 95728254

IUPAC(2-chloro-5-pyrazol-1-ylphenyl)-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone
SMILESO=C(c1cc(-n2cccn2)ccc1Cl)N1CCO[C@]2(CNCCOC2)C1
InChIInChI=1S/C18H21ClN4O3/c19-16-3-2-14(23-6-1-4-21-23)10-15(16)17(24)22-7-9-26-18(12-22)11-20-5-8-25-13-18/h1-4,6,10,20H,5,7-9,11-13H2/t18-/m1/s1
InChIKeyWRUZQLGZCAKRTB-GOSISDBHSA-N
MW376.84 g/mol
LogP1.36
Rot. Bonds2

About (2-chloro-5-pyrazol-1-ylphenyl)-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone

(2-chloro-5-pyrazol-1-ylphenyl)-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone (PubChem CID 95728254) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is (2-chloro-5-pyrazol-1-ylphenyl)-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-pyrazol-1-ylphenyl)-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone
PubChem CID95728254
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name(2-chloro-5-pyrazol-1-ylphenyl)-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone
SMILESO=C(c1cc(-n2cccn2)ccc1Cl)N1CCO[C@]2(CNCCOC2)C1
InChIInChI=1S/C18H21ClN4O3/c19-16-3-2-14(23-6-1-4-21-23)10-15(16)17(24)22-7-9-26-18(12-22)11-20-5-8-25-13-18/h1-4,6,10,20H,5,7-9,11-13H2/t18-/m1/s1
InChIKeyWRUZQLGZCAKRTB-GOSISDBHSA-N
XLogP1.36
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-pyrazol-1-ylphenyl)-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone?
The IUPAC name of (2-chloro-5-pyrazol-1-ylphenyl)-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone (CID 95728254) is (2-chloro-5-pyrazol-1-ylphenyl)-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone.
What is the SMILES notation for (2-chloro-5-pyrazol-1-ylphenyl)-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone?
The canonical SMILES for (2-chloro-5-pyrazol-1-ylphenyl)-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone is O=C(c1cc(-n2cccn2)ccc1Cl)N1CCO[C@]2(CNCCOC2)C1.
What is the InChIKey of (2-chloro-5-pyrazol-1-ylphenyl)-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone?
The InChIKey is WRUZQLGZCAKRTB-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c19-16-3-2-14(23-6-1-4-21-23)10-15(16)17(24)22-7-9-26-18(12-22)11-20-5-8-25-13-18/h1-4,6,10,20H,5,7-9,11-13H2/t18-/m1/s1.
What are the key properties of (2-chloro-5-pyrazol-1-ylphenyl)-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone?
(2-chloro-5-pyrazol-1-ylphenyl)-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone has a molecular weight of 376.84 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-pyrazol-1-ylphenyl)-[(6R)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone is sourced from PubChem (CID 95728254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).