4-[7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile

C20H16ClFN4O3 — CID 87368636

IUPAC4-[7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile
SMILESC[C@@H]1CN(c2c(C=O)nc3c(-c4ccc(C#N)c(F)c4)noc3c2Cl)C[C@H](C)O1
InChIInChI=1S/C20H16ClFN4O3/c1-10-7-26(8-11(2)28-10)19-15(9-27)24-18-17(25-29-20(18)16(19)21)12-3-4-13(6-23)14(22)5-12/h3-5,9-11H,7-8H2,1-2H3/t10-,11+
InChIKeyUHLMXHXAVUNYPC-PHIMTYICSA-N
MW414.82 g/mol
LogP3.98
Rot. Bonds3

About 4-[7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile

4-[7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile (PubChem CID 87368636) has the molecular formula C20H16ClFN4O3 and a molecular weight of 414.82 g/mol. Its IUPAC name is 4-[7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile
PubChem CID87368636
Molecular FormulaC20H16ClFN4O3
Molecular Weight414.82 g/mol
Exact Mass414.09
IUPAC Name4-[7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile
SMILESC[C@@H]1CN(c2c(C=O)nc3c(-c4ccc(C#N)c(F)c4)noc3c2Cl)C[C@H](C)O1
InChIInChI=1S/C20H16ClFN4O3/c1-10-7-26(8-11(2)28-10)19-15(9-27)24-18-17(25-29-20(18)16(19)21)12-3-4-13(6-23)14(22)5-12/h3-5,9-11H,7-8H2,1-2H3/t10-,11+
InChIKeyUHLMXHXAVUNYPC-PHIMTYICSA-N
XLogP3.98
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile (CID 87368636) is 4-[7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile is C[C@@H]1CN(c2c(C=O)nc3c(-c4ccc(C#N)c(F)c4)noc3c2Cl)C[C@H](C)O1.
What is the InChIKey of 4-[7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile?
The InChIKey is UHLMXHXAVUNYPC-PHIMTYICSA-N. The full InChI is InChI=1S/C20H16ClFN4O3/c1-10-7-26(8-11(2)28-10)19-15(9-27)24-18-17(25-29-20(18)16(19)21)12-3-4-13(6-23)14(22)5-12/h3-5,9-11H,7-8H2,1-2H3/t10-,11+.
What are the key properties of 4-[7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile?
4-[7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile has a molecular weight of 414.82 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-formyl-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 87368636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).