1-[4-[(6aS)-5-(2,2-difluoropropyl)-6a-methyl-6-oxo-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-cyclopropylurea

C23H26F2N6O3 — CID 58169820

IUPAC1-[4-[(6aS)-5-(2,2-difluoropropyl)-6a-methyl-6-oxo-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-cyclopropylurea
SMILESCC(F)(F)CN1C(=O)[C@]2(C)COCCN2c2nc(-c3ccc(NC(=O)NC4CC4)cc3)ncc21
InChIInChI=1S/C23H26F2N6O3/c1-22-13-34-10-9-31(22)19-17(30(20(22)32)12-23(2,24)25)11-26-18(29-19)14-3-5-15(6-4-14)27-21(33)28-16-7-8-16/h3-6,11,16H,7-10,12-13H2,1-2H3,(H2,27,28,33)/t22-/m0/s1
InChIKeyTVISMJDQTRLBBY-QFIPXVFZSA-N
MW472.50 g/mol
LogP3.02
Rot. Bonds5

About 1-[4-[(6aS)-5-(2,2-difluoropropyl)-6a-methyl-6-oxo-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-cyclopropylurea

1-[4-[(6aS)-5-(2,2-difluoropropyl)-6a-methyl-6-oxo-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-cyclopropylurea (PubChem CID 58169820) has the molecular formula C23H26F2N6O3 and a molecular weight of 472.50 g/mol. Its IUPAC name is 1-[4-[(6aS)-5-(2,2-difluoropropyl)-6a-methyl-6-oxo-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[4-[(6aS)-5-(2,2-difluoropropyl)-6a-methyl-6-oxo-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-cyclopropylurea
PubChem CID58169820
Molecular FormulaC23H26F2N6O3
Molecular Weight472.50 g/mol
Exact Mass472.20
IUPAC Name1-[4-[(6aS)-5-(2,2-difluoropropyl)-6a-methyl-6-oxo-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-cyclopropylurea
SMILESCC(F)(F)CN1C(=O)[C@]2(C)COCCN2c2nc(-c3ccc(NC(=O)NC4CC4)cc3)ncc21
InChIInChI=1S/C23H26F2N6O3/c1-22-13-34-10-9-31(22)19-17(30(20(22)32)12-23(2,24)25)11-26-18(29-19)14-3-5-15(6-4-14)27-21(33)28-16-7-8-16/h3-6,11,16H,7-10,12-13H2,1-2H3,(H2,27,28,33)/t22-/m0/s1
InChIKeyTVISMJDQTRLBBY-QFIPXVFZSA-N
XLogP3.02
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(6aS)-5-(2,2-difluoropropyl)-6a-methyl-6-oxo-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-cyclopropylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6aS)-5-(2,2-difluoropropyl)-6a-methyl-6-oxo-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-cyclopropylurea?
The IUPAC name of 1-[4-[(6aS)-5-(2,2-difluoropropyl)-6a-methyl-6-oxo-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-cyclopropylurea (CID 58169820) is 1-[4-[(6aS)-5-(2,2-difluoropropyl)-6a-methyl-6-oxo-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[4-[(6aS)-5-(2,2-difluoropropyl)-6a-methyl-6-oxo-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[4-[(6aS)-5-(2,2-difluoropropyl)-6a-methyl-6-oxo-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-cyclopropylurea is CC(F)(F)CN1C(=O)[C@]2(C)COCCN2c2nc(-c3ccc(NC(=O)NC4CC4)cc3)ncc21.
What is the InChIKey of 1-[4-[(6aS)-5-(2,2-difluoropropyl)-6a-methyl-6-oxo-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-cyclopropylurea?
The InChIKey is TVISMJDQTRLBBY-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H26F2N6O3/c1-22-13-34-10-9-31(22)19-17(30(20(22)32)12-23(2,24)25)11-26-18(29-19)14-3-5-15(6-4-14)27-21(33)28-16-7-8-16/h3-6,11,16H,7-10,12-13H2,1-2H3,(H2,27,28,33)/t22-/m0/s1.
What are the key properties of 1-[4-[(6aS)-5-(2,2-difluoropropyl)-6a-methyl-6-oxo-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-cyclopropylurea?
1-[4-[(6aS)-5-(2,2-difluoropropyl)-6a-methyl-6-oxo-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-cyclopropylurea has a molecular weight of 472.50 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6aS)-5-(2,2-difluoropropyl)-6a-methyl-6-oxo-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-cyclopropylurea is sourced from PubChem (CID 58169820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).