4-chloro-6-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C16H12ClF2N5O2 — CID 89256050

IUPAC4-chloro-6-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESO=C1c2c(Cl)ncnc2OCCN1c1cnc2c(ccn2CC(F)F)c1
InChIInChI=1S/C16H12ClF2N5O2/c17-13-12-15(22-8-21-13)26-4-3-24(16(12)25)10-5-9-1-2-23(7-11(18)19)14(9)20-6-10/h1-2,5-6,8,11H,3-4,7H2
InChIKeyBGCJBTNWTMMHFA-UHFFFAOYSA-N
MW379.75 g/mol
LogP2.78
Rot. Bonds3

About 4-chloro-6-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-chloro-6-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 89256050) has the molecular formula C16H12ClF2N5O2 and a molecular weight of 379.75 g/mol. Its IUPAC name is 4-chloro-6-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-chloro-6-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID89256050
Molecular FormulaC16H12ClF2N5O2
Molecular Weight379.75 g/mol
Exact Mass379.06
IUPAC Name4-chloro-6-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESO=C1c2c(Cl)ncnc2OCCN1c1cnc2c(ccn2CC(F)F)c1
InChIInChI=1S/C16H12ClF2N5O2/c17-13-12-15(22-8-21-13)26-4-3-24(16(12)25)10-5-9-1-2-23(7-11(18)19)14(9)20-6-10/h1-2,5-6,8,11H,3-4,7H2
InChIKeyBGCJBTNWTMMHFA-UHFFFAOYSA-N
XLogP2.78
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.75
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-chloro-6-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-chloro-6-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 89256050) is 4-chloro-6-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-chloro-6-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-chloro-6-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is O=C1c2c(Cl)ncnc2OCCN1c1cnc2c(ccn2CC(F)F)c1.
What is the InChIKey of 4-chloro-6-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is BGCJBTNWTMMHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N5O2/c17-13-12-15(22-8-21-13)26-4-3-24(16(12)25)10-5-9-1-2-23(7-11(18)19)14(9)20-6-10/h1-2,5-6,8,11H,3-4,7H2.
What are the key properties of 4-chloro-6-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-chloro-6-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 379.75 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 89256050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).