tert-butyl (11S)-4-bromo-5-[methoxy(methyl)carbamoyl]-9-oxa-1,6,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate

C19H27BrN4O5 — CID 178096294

IUPACtert-butyl (11S)-4-bromo-5-[methoxy(methyl)carbamoyl]-9-oxa-1,6,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate
SMILESCON(C)C(=O)c1nc2c(cc1Br)N1CCN(C(=O)OC(C)(C)C)C[C@H]1COC2
InChIInChI=1S/C19H27BrN4O5/c1-19(2,3)29-18(26)23-6-7-24-12(9-23)10-28-11-14-15(24)8-13(20)16(21-14)17(25)22(4)27-5/h8,12H,6-7,9-11H2,1-5H3/t12-/m0/s1
InChIKeyRZOQACIUBLMMTM-LBPRGKRZSA-N
MW471.35 g/mol
LogP2.43
Rot. Bonds2

About tert-butyl (11S)-4-bromo-5-[methoxy(methyl)carbamoyl]-9-oxa-1,6,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate

tert-butyl (11S)-4-bromo-5-[methoxy(methyl)carbamoyl]-9-oxa-1,6,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate (PubChem CID 178096294) has the molecular formula C19H27BrN4O5 and a molecular weight of 471.35 g/mol. Its IUPAC name is tert-butyl (11S)-4-bromo-5-[methoxy(methyl)carbamoyl]-9-oxa-1,6,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (11S)-4-bromo-5-[methoxy(methyl)carbamoyl]-9-oxa-1,6,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate
PubChem CID178096294
Molecular FormulaC19H27BrN4O5
Molecular Weight471.35 g/mol
Exact Mass470.12
IUPAC Nametert-butyl (11S)-4-bromo-5-[methoxy(methyl)carbamoyl]-9-oxa-1,6,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate
SMILESCON(C)C(=O)c1nc2c(cc1Br)N1CCN(C(=O)OC(C)(C)C)C[C@H]1COC2
InChIInChI=1S/C19H27BrN4O5/c1-19(2,3)29-18(26)23-6-7-24-12(9-23)10-28-11-14-15(24)8-13(20)16(21-14)17(25)22(4)27-5/h8,12H,6-7,9-11H2,1-5H3/t12-/m0/s1
InChIKeyRZOQACIUBLMMTM-LBPRGKRZSA-N
XLogP2.43
TPSA84.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (11S)-4-bromo-5-[methoxy(methyl)carbamoyl]-9-oxa-1,6,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate with MolForge

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Related Compounds

tert-butyl (11R)-5-fluoro-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 171587609
tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242384
tert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 155694995
9-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid
CID 170727077
tert-butyl 9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 142373351
tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 170727205
tert-butyl (4aS)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 171095007
tert-butyl (7R)-12-bromo-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 142469001
(9aR)-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-4-one;tert-butyl (9aR)-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;hydrochloride
CID 159151238
tert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 171094764
tert-butyl 5-prop-1-en-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242379
tert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 155694982

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11S)-4-bromo-5-[methoxy(methyl)carbamoyl]-9-oxa-1,6,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate?
The IUPAC name of tert-butyl (11S)-4-bromo-5-[methoxy(methyl)carbamoyl]-9-oxa-1,6,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate (CID 178096294) is tert-butyl (11S)-4-bromo-5-[methoxy(methyl)carbamoyl]-9-oxa-1,6,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate.
What is the SMILES notation for tert-butyl (11S)-4-bromo-5-[methoxy(methyl)carbamoyl]-9-oxa-1,6,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate?
The canonical SMILES for tert-butyl (11S)-4-bromo-5-[methoxy(methyl)carbamoyl]-9-oxa-1,6,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate is CON(C)C(=O)c1nc2c(cc1Br)N1CCN(C(=O)OC(C)(C)C)C[C@H]1COC2.
What is the InChIKey of tert-butyl (11S)-4-bromo-5-[methoxy(methyl)carbamoyl]-9-oxa-1,6,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate?
The InChIKey is RZOQACIUBLMMTM-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H27BrN4O5/c1-19(2,3)29-18(26)23-6-7-24-12(9-23)10-28-11-14-15(24)8-13(20)16(21-14)17(25)22(4)27-5/h8,12H,6-7,9-11H2,1-5H3/t12-/m0/s1.
What are the key properties of tert-butyl (11S)-4-bromo-5-[methoxy(methyl)carbamoyl]-9-oxa-1,6,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate?
tert-butyl (11S)-4-bromo-5-[methoxy(methyl)carbamoyl]-9-oxa-1,6,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate has a molecular weight of 471.35 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11S)-4-bromo-5-[methoxy(methyl)carbamoyl]-9-oxa-1,6,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate is sourced from PubChem (CID 178096294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).