8-(4-bromo-2-fluoroanilino)-N-(cyclobutylmethoxy)-2,2-dimethyl-6-oxo-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-a]indolizine-9-carboxamide

C23H25BrFN3O5 — CID 76673605

IUPAC8-(4-bromo-2-fluoroanilino)-N-(cyclobutylmethoxy)-2,2-dimethyl-6-oxo-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-a]indolizine-9-carboxamide
SMILESCC1(C)OC2Cn3c(c(C(=O)NOCC4CCC4)c(Nc4ccc(Br)cc4F)cc3=O)C2O1
InChIInChI=1S/C23H25BrFN3O5/c1-23(2)32-17-10-28-18(29)9-16(26-15-7-6-13(24)8-14(15)25)19(20(28)21(17)33-23)22(30)27-31-11-12-4-3-5-12/h6-9,12,17,21,26H,3-5,10-11H2,1-2H3,(H,27,30)
InChIKeySJZNNKAAMAEBQN-UHFFFAOYSA-N
MW522.37 g/mol
LogP4.16
Rot. Bonds6

About 8-(4-bromo-2-fluoroanilino)-N-(cyclobutylmethoxy)-2,2-dimethyl-6-oxo-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-a]indolizine-9-carboxamide

8-(4-bromo-2-fluoroanilino)-N-(cyclobutylmethoxy)-2,2-dimethyl-6-oxo-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-a]indolizine-9-carboxamide (PubChem CID 76673605) has the molecular formula C23H25BrFN3O5 and a molecular weight of 522.37 g/mol. Its IUPAC name is 8-(4-bromo-2-fluoroanilino)-N-(cyclobutylmethoxy)-2,2-dimethyl-6-oxo-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-a]indolizine-9-carboxamide.

Molecular Properties

Compound Name8-(4-bromo-2-fluoroanilino)-N-(cyclobutylmethoxy)-2,2-dimethyl-6-oxo-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-a]indolizine-9-carboxamide
PubChem CID76673605
Molecular FormulaC23H25BrFN3O5
Molecular Weight522.37 g/mol
Exact Mass521.10
IUPAC Name8-(4-bromo-2-fluoroanilino)-N-(cyclobutylmethoxy)-2,2-dimethyl-6-oxo-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-a]indolizine-9-carboxamide
SMILESCC1(C)OC2Cn3c(c(C(=O)NOCC4CCC4)c(Nc4ccc(Br)cc4F)cc3=O)C2O1
InChIInChI=1S/C23H25BrFN3O5/c1-23(2)32-17-10-28-18(29)9-16(26-15-7-6-13(24)8-14(15)25)19(20(28)21(17)33-23)22(30)27-31-11-12-4-3-5-12/h6-9,12,17,21,26H,3-5,10-11H2,1-2H3,(H,27,30)
InChIKeySJZNNKAAMAEBQN-UHFFFAOYSA-N
XLogP4.16
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.37
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromo-2-fluoroanilino)-N-(cyclobutylmethoxy)-2,2-dimethyl-6-oxo-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-a]indolizine-9-carboxamide?
The IUPAC name of 8-(4-bromo-2-fluoroanilino)-N-(cyclobutylmethoxy)-2,2-dimethyl-6-oxo-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-a]indolizine-9-carboxamide (CID 76673605) is 8-(4-bromo-2-fluoroanilino)-N-(cyclobutylmethoxy)-2,2-dimethyl-6-oxo-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-a]indolizine-9-carboxamide.
What is the SMILES notation for 8-(4-bromo-2-fluoroanilino)-N-(cyclobutylmethoxy)-2,2-dimethyl-6-oxo-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-a]indolizine-9-carboxamide?
The canonical SMILES for 8-(4-bromo-2-fluoroanilino)-N-(cyclobutylmethoxy)-2,2-dimethyl-6-oxo-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-a]indolizine-9-carboxamide is CC1(C)OC2Cn3c(c(C(=O)NOCC4CCC4)c(Nc4ccc(Br)cc4F)cc3=O)C2O1.
What is the InChIKey of 8-(4-bromo-2-fluoroanilino)-N-(cyclobutylmethoxy)-2,2-dimethyl-6-oxo-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-a]indolizine-9-carboxamide?
The InChIKey is SJZNNKAAMAEBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrFN3O5/c1-23(2)32-17-10-28-18(29)9-16(26-15-7-6-13(24)8-14(15)25)19(20(28)21(17)33-23)22(30)27-31-11-12-4-3-5-12/h6-9,12,17,21,26H,3-5,10-11H2,1-2H3,(H,27,30).
What are the key properties of 8-(4-bromo-2-fluoroanilino)-N-(cyclobutylmethoxy)-2,2-dimethyl-6-oxo-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-a]indolizine-9-carboxamide?
8-(4-bromo-2-fluoroanilino)-N-(cyclobutylmethoxy)-2,2-dimethyl-6-oxo-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-a]indolizine-9-carboxamide has a molecular weight of 522.37 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromo-2-fluoroanilino)-N-(cyclobutylmethoxy)-2,2-dimethyl-6-oxo-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-a]indolizine-9-carboxamide is sourced from PubChem (CID 76673605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).