tert-butyl N-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]cyclohexyl]carbamate

C21H32ClN5O3 — CID 88870035

IUPACtert-butyl N-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CN2CC3COCCN3c3nc(Cl)ncc32)CC1
InChIInChI=1S/C21H32ClN5O3/c1-21(2,3)30-20(28)24-15-6-4-14(5-7-15)11-26-12-16-13-29-9-8-27(16)18-17(26)10-23-19(22)25-18/h10,14-16H,4-9,11-13H2,1-3H3,(H,24,28)
InChIKeyAUFMYQHEIDNEAS-UHFFFAOYSA-N
MW437.97 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl N-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]cyclohexyl]carbamate

tert-butyl N-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]cyclohexyl]carbamate (PubChem CID 88870035) has the molecular formula C21H32ClN5O3 and a molecular weight of 437.97 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]cyclohexyl]carbamate
PubChem CID88870035
Molecular FormulaC21H32ClN5O3
Molecular Weight437.97 g/mol
Exact Mass437.22
IUPAC Nametert-butyl N-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CN2CC3COCCN3c3nc(Cl)ncc32)CC1
InChIInChI=1S/C21H32ClN5O3/c1-21(2,3)30-20(28)24-15-6-4-14(5-7-15)11-26-12-16-13-29-9-8-27(16)18-17(26)10-23-19(22)25-18/h10,14-16H,4-9,11-13H2,1-3H3,(H,24,28)
InChIKeyAUFMYQHEIDNEAS-UHFFFAOYSA-N
XLogP3.24
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]cyclohexyl]carbamate with MolForge

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Related Compounds

2-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]benzamide
CID 86670096
tert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate
CID 168987535
tert-butyl N-[1-[(2,4-dichloropyrimidin-5-yl)methyl]pyrrolidin-3-yl]carbamate
CID 71632178
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882
tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate
CID 72736382
tert-butyl N-[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]carbamate
CID 53256386
tert-butyl N-[4-(4-morpholin-4-ylpyrimidin-2-yl)oxycyclohexyl]carbamate
CID 126674586
tert-butyl N-[4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]cyclohexyl]carbamate
CID 103741068
tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 171108310
tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate
CID 23298141
tert-butyl N-[(3S)-1-[2-chloro-5-[1-(oxetan-3-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626579
tert-butyl N-[1-[(6-chloro-12-oxo-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl)methyl]piperidin-4-yl]carbamate
CID 86640652

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]cyclohexyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CN2CC3COCCN3c3nc(Cl)ncc32)CC1.
What is the InChIKey of tert-butyl N-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]cyclohexyl]carbamate?
The InChIKey is AUFMYQHEIDNEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN5O3/c1-21(2,3)30-20(28)24-15-6-4-14(5-7-15)11-26-12-16-13-29-9-8-27(16)18-17(26)10-23-19(22)25-18/h10,14-16H,4-9,11-13H2,1-3H3,(H,24,28).
What are the key properties of tert-butyl N-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]cyclohexyl]carbamate has a molecular weight of 437.97 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-chloro-6a,7,9,10-tetrahydro-6H-[1,4]oxazino[3,4-h]pteridin-5-yl)methyl]cyclohexyl]carbamate is sourced from PubChem (CID 88870035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).