2-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]phenyl]propan-2-ol

C19H23ClN4O2 — CID 88868223

IUPAC2-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(CN2CC3COCCN3c3nc(Cl)ncc32)cc1
InChIInChI=1S/C19H23ClN4O2/c1-19(2,25)14-5-3-13(4-6-14)10-23-11-15-12-26-8-7-24(15)17-16(23)9-21-18(20)22-17/h3-6,9,15,25H,7-8,10-12H2,1-2H3
InChIKeyPNZQQXAVSGUPIJ-UHFFFAOYSA-N
MW374.87 g/mol
LogP2.58
Rot. Bonds3

About 2-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]phenyl]propan-2-ol

2-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]phenyl]propan-2-ol (PubChem CID 88868223) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is 2-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]phenyl]propan-2-ol
PubChem CID88868223
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Name2-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(CN2CC3COCCN3c3nc(Cl)ncc32)cc1
InChIInChI=1S/C19H23ClN4O2/c1-19(2,25)14-5-3-13(4-6-14)10-23-11-15-12-26-8-7-24(15)17-16(23)9-21-18(20)22-17/h3-6,9,15,25H,7-8,10-12H2,1-2H3
InChIKeyPNZQQXAVSGUPIJ-UHFFFAOYSA-N
XLogP2.58
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]phenyl]propan-2-ol (CID 88868223) is 2-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]phenyl]propan-2-ol is CC(C)(O)c1ccc(CN2CC3COCCN3c3nc(Cl)ncc32)cc1.
What is the InChIKey of 2-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]phenyl]propan-2-ol?
The InChIKey is PNZQQXAVSGUPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c1-19(2,25)14-5-3-13(4-6-14)10-23-11-15-12-26-8-7-24(15)17-16(23)9-21-18(20)22-17/h3-6,9,15,25H,7-8,10-12H2,1-2H3.
What are the key properties of 2-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]phenyl]propan-2-ol?
2-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]phenyl]propan-2-ol has a molecular weight of 374.87 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]phenyl]propan-2-ol is sourced from PubChem (CID 88868223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).