5-[5-chloro-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3H-1,3-benzoxazol-2-one

C20H20ClN5O3 — CID 118408143

IUPAC5-[5-chloro-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3H-1,3-benzoxazol-2-one
SMILESO=C1NCCNC12CCN(c1c(Cl)cncc1-c1ccc3oc(=O)[nH]c3c1)CC2
InChIInChI=1S/C20H20ClN5O3/c21-14-11-22-10-13(12-1-2-16-15(9-12)25-19(28)29-16)17(14)26-7-3-20(4-8-26)18(27)23-5-6-24-20/h1-2,9-11,24H,3-8H2,(H,23,27)(H,25,28)
InChIKeyJLLOYHKVHLPRJA-UHFFFAOYSA-N
MW413.87 g/mol
LogP1.89
Rot. Bonds2

About 5-[5-chloro-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3H-1,3-benzoxazol-2-one

5-[5-chloro-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3H-1,3-benzoxazol-2-one (PubChem CID 118408143) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is 5-[5-chloro-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[5-chloro-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3H-1,3-benzoxazol-2-one
PubChem CID118408143
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name5-[5-chloro-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3H-1,3-benzoxazol-2-one
SMILESO=C1NCCNC12CCN(c1c(Cl)cncc1-c1ccc3oc(=O)[nH]c3c1)CC2
InChIInChI=1S/C20H20ClN5O3/c21-14-11-22-10-13(12-1-2-16-15(9-12)25-19(28)29-16)17(14)26-7-3-20(4-8-26)18(27)23-5-6-24-20/h1-2,9-11,24H,3-8H2,(H,23,27)(H,25,28)
InChIKeyJLLOYHKVHLPRJA-UHFFFAOYSA-N
XLogP1.89
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[5-chloro-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3H-1,3-benzoxazol-2-one (CID 118408143) is 5-[5-chloro-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[5-chloro-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[5-chloro-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3H-1,3-benzoxazol-2-one is O=C1NCCNC12CCN(c1c(Cl)cncc1-c1ccc3oc(=O)[nH]c3c1)CC2.
What is the InChIKey of 5-[5-chloro-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is JLLOYHKVHLPRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c21-14-11-22-10-13(12-1-2-16-15(9-12)25-19(28)29-16)17(14)26-7-3-20(4-8-26)18(27)23-5-6-24-20/h1-2,9-11,24H,3-8H2,(H,23,27)(H,25,28).
What are the key properties of 5-[5-chloro-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3H-1,3-benzoxazol-2-one?
5-[5-chloro-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 413.87 g/mol, XLogP of 1.89, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-4-(5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 118408143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).