(2-chloro-4-indazol-1-ylphenyl)-(6-oxa-2,9-diazaspiro[4.5]decan-9-yl)methanone

C21H21ClN4O2 — CID 167968837

IUPAC(2-chloro-4-indazol-1-ylphenyl)-(6-oxa-2,9-diazaspiro[4.5]decan-9-yl)methanone
SMILESO=C(c1ccc(-n2ncc3ccccc32)cc1Cl)N1CCOC2(CCNC2)C1
InChIInChI=1S/C21H21ClN4O2/c22-18-11-16(26-19-4-2-1-3-15(19)12-24-26)5-6-17(18)20(27)25-9-10-28-21(14-25)7-8-23-13-21/h1-6,11-12,23H,7-10,13-14H2
InChIKeyYPZRUHNLKFMLHE-UHFFFAOYSA-N
MW396.88 g/mol
LogP2.88
Rot. Bonds2

About (2-chloro-4-indazol-1-ylphenyl)-(6-oxa-2,9-diazaspiro[4.5]decan-9-yl)methanone

(2-chloro-4-indazol-1-ylphenyl)-(6-oxa-2,9-diazaspiro[4.5]decan-9-yl)methanone (PubChem CID 167968837) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is (2-chloro-4-indazol-1-ylphenyl)-(6-oxa-2,9-diazaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-indazol-1-ylphenyl)-(6-oxa-2,9-diazaspiro[4.5]decan-9-yl)methanone
PubChem CID167968837
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name(2-chloro-4-indazol-1-ylphenyl)-(6-oxa-2,9-diazaspiro[4.5]decan-9-yl)methanone
SMILESO=C(c1ccc(-n2ncc3ccccc32)cc1Cl)N1CCOC2(CCNC2)C1
InChIInChI=1S/C21H21ClN4O2/c22-18-11-16(26-19-4-2-1-3-15(19)12-24-26)5-6-17(18)20(27)25-9-10-28-21(14-25)7-8-23-13-21/h1-6,11-12,23H,7-10,13-14H2
InChIKeyYPZRUHNLKFMLHE-UHFFFAOYSA-N
XLogP2.88
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-indazol-1-ylphenyl)-(6-oxa-2,9-diazaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of (2-chloro-4-indazol-1-ylphenyl)-(6-oxa-2,9-diazaspiro[4.5]decan-9-yl)methanone (CID 167968837) is (2-chloro-4-indazol-1-ylphenyl)-(6-oxa-2,9-diazaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for (2-chloro-4-indazol-1-ylphenyl)-(6-oxa-2,9-diazaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for (2-chloro-4-indazol-1-ylphenyl)-(6-oxa-2,9-diazaspiro[4.5]decan-9-yl)methanone is O=C(c1ccc(-n2ncc3ccccc32)cc1Cl)N1CCOC2(CCNC2)C1.
What is the InChIKey of (2-chloro-4-indazol-1-ylphenyl)-(6-oxa-2,9-diazaspiro[4.5]decan-9-yl)methanone?
The InChIKey is YPZRUHNLKFMLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c22-18-11-16(26-19-4-2-1-3-15(19)12-24-26)5-6-17(18)20(27)25-9-10-28-21(14-25)7-8-23-13-21/h1-6,11-12,23H,7-10,13-14H2.
What are the key properties of (2-chloro-4-indazol-1-ylphenyl)-(6-oxa-2,9-diazaspiro[4.5]decan-9-yl)methanone?
(2-chloro-4-indazol-1-ylphenyl)-(6-oxa-2,9-diazaspiro[4.5]decan-9-yl)methanone has a molecular weight of 396.88 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-indazol-1-ylphenyl)-(6-oxa-2,9-diazaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 167968837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).