tert-butyl (11R)-6-chloro-4-fluoro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate

About tert-butyl (11R)-6-chloro-4-fluoro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate

tert-butyl (11R)-6-chloro-4-fluoro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate (PubChem CID 168820302) has the molecular formula C17H21ClFN3O4 and a molecular weight of 385.82 g/mol. Its IUPAC name is tert-butyl (11R)-6-chloro-4-fluoro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate.

Molecular Properties

Compound Name	tert-butyl (11R)-6-chloro-4-fluoro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate
PubChem CID	168820302
Molecular Formula	C17H21ClFN3O4
Molecular Weight	385.82 g/mol
Exact Mass	385.12
IUPAC Name	tert-butyl (11R)-6-chloro-4-fluoro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate
SMILES	Cc1c(Cl)nc(F)c2c1OC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C2=O
InChI	InChI=1S/C17H21ClFN3O4/c1-9-12-11(14(19)20-13(9)18)15(23)22-6-5-21(7-10(22)8-25-12)16(24)26-17(2,3)4/h10H,5-8H2,1-4H3/t10-/m1/s1
InChIKey	MYLWCOCVGAWFNP-SNVBAGLBSA-N
XLogP	2.64
TPSA	71.97 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.82
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11R)-6-chloro-4-fluoro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate?

The IUPAC name of tert-butyl (11R)-6-chloro-4-fluoro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate (CID 168820302) is tert-butyl (11R)-6-chloro-4-fluoro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate.

What is the SMILES notation for tert-butyl (11R)-6-chloro-4-fluoro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate?

The canonical SMILES for tert-butyl (11R)-6-chloro-4-fluoro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate is Cc1c(Cl)nc(F)c2c1OC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C2=O.

What is the InChIKey of tert-butyl (11R)-6-chloro-4-fluoro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate?

The InChIKey is MYLWCOCVGAWFNP-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H21ClFN3O4/c1-9-12-11(14(19)20-13(9)18)15(23)22-6-5-21(7-10(22)8-25-12)16(24)26-17(2,3)4/h10H,5-8H2,1-4H3/t10-/m1/s1.

What are the key properties of tert-butyl (11R)-6-chloro-4-fluoro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate?

tert-butyl (11R)-6-chloro-4-fluoro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate has a molecular weight of 385.82 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (11R)-6-chloro-4-fluoro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate is sourced from PubChem (CID 168820302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).