tert-butyl 7-[3-(2-bromoethylcarbamoyl)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C23H25BrClN5O5 — CID 176901344

IUPACtert-butyl 7-[3-(2-bromoethylcarbamoyl)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCOc1cc2c(cc1-n1nc(C(=O)NCCBr)c3cnc(Cl)cc31)OCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C23H25BrClN5O5/c1-23(2,3)35-22(32)29-7-8-34-18-10-16(17(33-4)9-15(18)29)30-14-11-19(25)27-12-13(14)20(28-30)21(31)26-6-5-24/h9-12H,5-8H2,1-4H3,(H,26,31)
InChIKeyDAPMPVPVLLATJZ-UHFFFAOYSA-N
MW566.84 g/mol
LogP4.34
Rot. Bonds5

About tert-butyl 7-[3-(2-bromoethylcarbamoyl)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 7-[3-(2-bromoethylcarbamoyl)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 176901344) has the molecular formula C23H25BrClN5O5 and a molecular weight of 566.84 g/mol. Its IUPAC name is tert-butyl 7-[3-(2-bromoethylcarbamoyl)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-(2-bromoethylcarbamoyl)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID176901344
Molecular FormulaC23H25BrClN5O5
Molecular Weight566.84 g/mol
Exact Mass565.07
IUPAC Nametert-butyl 7-[3-(2-bromoethylcarbamoyl)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCOc1cc2c(cc1-n1nc(C(=O)NCCBr)c3cnc(Cl)cc31)OCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C23H25BrClN5O5/c1-23(2,3)35-22(32)29-7-8-34-18-10-16(17(33-4)9-15(18)29)30-14-11-19(25)27-12-13(14)20(28-30)21(31)26-6-5-24/h9-12H,5-8H2,1-4H3,(H,26,31)
InChIKeyDAPMPVPVLLATJZ-UHFFFAOYSA-N
XLogP4.34
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.84
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-(2-bromoethylcarbamoyl)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 7-[3-(2-bromoethylcarbamoyl)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 176901344) is tert-butyl 7-[3-(2-bromoethylcarbamoyl)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-(2-bromoethylcarbamoyl)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 7-[3-(2-bromoethylcarbamoyl)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate is COc1cc2c(cc1-n1nc(C(=O)NCCBr)c3cnc(Cl)cc31)OCCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-[3-(2-bromoethylcarbamoyl)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is DAPMPVPVLLATJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClN5O5/c1-23(2,3)35-22(32)29-7-8-34-18-10-16(17(33-4)9-15(18)29)30-14-11-19(25)27-12-13(14)20(28-30)21(31)26-6-5-24/h9-12H,5-8H2,1-4H3,(H,26,31).
What are the key properties of tert-butyl 7-[3-(2-bromoethylcarbamoyl)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl 7-[3-(2-bromoethylcarbamoyl)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 566.84 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-(2-bromoethylcarbamoyl)-6-chloropyrazolo[4,3-c]pyridin-1-yl]-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 176901344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).