[1-[(6aR)-2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-4,4-dimethylpentan-3-yl]carbamic acid

C17H26ClN5O3 — CID 88868227

IUPAC[1-[(6aR)-2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-4,4-dimethylpentan-3-yl]carbamic acid
SMILESCC(C)(C)C(CCN1C[C@@H]2COCCN2c2nc(Cl)ncc21)NC(=O)O
InChIInChI=1S/C17H26ClN5O3/c1-17(2,3)13(20-16(24)25)4-5-22-9-11-10-26-7-6-23(11)14-12(22)8-19-15(18)21-14/h8,11,13,20H,4-7,9-10H2,1-3H3,(H,24,25)/t11-,13?/m1/s1
InChIKeyROWOQVVTUZVXCC-JTDNENJMSA-N
MW383.88 g/mol
LogP2.23
Rot. Bonds4

About [1-[(6aR)-2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-4,4-dimethylpentan-3-yl]carbamic acid

[1-[(6aR)-2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-4,4-dimethylpentan-3-yl]carbamic acid (PubChem CID 88868227) has the molecular formula C17H26ClN5O3 and a molecular weight of 383.88 g/mol. Its IUPAC name is [1-[(6aR)-2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-4,4-dimethylpentan-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(6aR)-2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-4,4-dimethylpentan-3-yl]carbamic acid
PubChem CID88868227
Molecular FormulaC17H26ClN5O3
Molecular Weight383.88 g/mol
Exact Mass383.17
IUPAC Name[1-[(6aR)-2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-4,4-dimethylpentan-3-yl]carbamic acid
SMILESCC(C)(C)C(CCN1C[C@@H]2COCCN2c2nc(Cl)ncc21)NC(=O)O
InChIInChI=1S/C17H26ClN5O3/c1-17(2,3)13(20-16(24)25)4-5-22-9-11-10-26-7-6-23(11)14-12(22)8-19-15(18)21-14/h8,11,13,20H,4-7,9-10H2,1-3H3,(H,24,25)/t11-,13?/m1/s1
InChIKeyROWOQVVTUZVXCC-JTDNENJMSA-N
XLogP2.23
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[(6aR)-2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-4,4-dimethylpentan-3-yl]carbamic acid with MolForge

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Related Compounds

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
tert-butyl N-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]cyclohexyl]carbamate
CID 88870035
2-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]benzamide
CID 86670096
2-chloro-5-propan-2-yl-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
CID 86651570
2-[(6aR)-2-(1H-indol-4-yl)-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-N-(2-aminopropan-2-yl)acetamide
CID 71023283
2-chloro-7-methyl-9-[(3R)-oxan-3-yl]-8H-purine
CID 135151358
5-benzyl-2-chloro-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
CID 86670114
2-chloro-5-[2-methyl-2-(oxan-2-yloxy)propyl]-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
CID 86651591
(7R)-2-chloro-7-ethyl-5-methyl-8-[(3R)-oxolan-3-yl]-7H-pteridin-6-one
CID 71603101
2-[(10S)-4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl]propan-2-ol
CID 90448661
4-(2-amino-5-methylpyrimidin-4-yl)-N-propan-2-ylmorpholine-3-carboxamide
CID 83105110
4-(6-chloro-2-methylpyrimidin-4-yl)-N-propan-2-ylmorpholine-3-carboxamide
CID 83103410

Frequently Asked Questions

What is the IUPAC name of [1-[(6aR)-2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-4,4-dimethylpentan-3-yl]carbamic acid?
The IUPAC name of [1-[(6aR)-2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-4,4-dimethylpentan-3-yl]carbamic acid (CID 88868227) is [1-[(6aR)-2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-4,4-dimethylpentan-3-yl]carbamic acid.
What is the SMILES notation for [1-[(6aR)-2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-4,4-dimethylpentan-3-yl]carbamic acid?
The canonical SMILES for [1-[(6aR)-2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-4,4-dimethylpentan-3-yl]carbamic acid is CC(C)(C)C(CCN1C[C@@H]2COCCN2c2nc(Cl)ncc21)NC(=O)O.
What is the InChIKey of [1-[(6aR)-2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-4,4-dimethylpentan-3-yl]carbamic acid?
The InChIKey is ROWOQVVTUZVXCC-JTDNENJMSA-N. The full InChI is InChI=1S/C17H26ClN5O3/c1-17(2,3)13(20-16(24)25)4-5-22-9-11-10-26-7-6-23(11)14-12(22)8-19-15(18)21-14/h8,11,13,20H,4-7,9-10H2,1-3H3,(H,24,25)/t11-,13?/m1/s1.
What are the key properties of [1-[(6aR)-2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-4,4-dimethylpentan-3-yl]carbamic acid?
[1-[(6aR)-2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-4,4-dimethylpentan-3-yl]carbamic acid has a molecular weight of 383.88 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6aR)-2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl]-4,4-dimethylpentan-3-yl]carbamic acid is sourced from PubChem (CID 88868227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).